Molecule SMILES: CC12C3C4C1C4(CO)N23
Rotational constants A, B, C (GHz): 3.86303, 1.21627, 1.18134
Dipole moment mu (Debye): 2.3775
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1122.0531
Zero-point vibrational energy (Hartree): 0.146391
Internal energy at 0 K (Hartree): -401.827553
Internal energy at 298.15 K (Hartree): -401.81937
Enthalpy at 298.15 K (Hartree): -401.818425
Free energy at 298.15 K (Hartree): -401.860314
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1725.1803732681
Atomization energy at 298.15 K (kcal/mol): -1736.0438090761
Atomization enthalpy at 298.15 K (kcal/mol): -1746.11909358
Atomization free energy at 298.15 K (kcal/mol): -1602.8606714071