Molecule SMILES: CC12C3C4C1C2(CO)N34
Rotational constants A, B, C (GHz): 2.73778, 1.58667, 1.21885
Dipole moment mu (Debye): 2.3793
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1061.7057
Zero-point vibrational energy (Hartree): 0.146514
Internal energy at 0 K (Hartree): -401.823935
Internal energy at 298.15 K (Hartree): -401.81573
Enthalpy at 298.15 K (Hartree): -401.814786
Free energy at 298.15 K (Hartree): -401.856799
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1722.9100457061
Atomization energy at 298.15 K (kcal/mol): -1733.7596763161
Atomization enthalpy at 298.15 K (kcal/mol): -1743.835588329
Atomization free energy at 298.15 K (kcal/mol): -1600.6549772721