Molecule SMILES: CC12C=CCC1N2C=O
Rotational constants A, B, C (GHz): 2.41976, 1.69129, 1.31494
Dipole moment mu (Debye): 3.4366
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1035.0665
Zero-point vibrational energy (Hartree): 0.147481
Internal energy at 0 K (Hartree): -401.960277
Internal energy at 298.15 K (Hartree): -401.952132
Enthalpy at 298.15 K (Hartree): -401.951188
Free energy at 298.15 K (Hartree): -401.99275
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1808.4658777841
Atomization energy at 298.15 K (kcal/mol): -1819.3531589341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.429070947
Atomization free energy at 298.15 K (kcal/mol): -1685.9654533311