Molecule SMILES: CC12C3C4C3C1(CO)N24
Rotational constants A, B, C (GHz): 2.75582, 1.6171, 1.24051
Dipole moment mu (Debye): 2.2893
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1048.2792
Zero-point vibrational energy (Hartree): 0.146587
Internal energy at 0 K (Hartree): -401.82777
Internal energy at 298.15 K (Hartree): -401.819676
Enthalpy at 298.15 K (Hartree): -401.818732
Free energy at 298.15 K (Hartree): -401.860386
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1725.3165427211
Atomization energy at 298.15 K (kcal/mol): -1736.2358268301
Atomization enthalpy at 298.15 K (kcal/mol): -1746.311738843
Atomization free energy at 298.15 K (kcal/mol): -1602.9058520551