Molecule SMILES: CC12CC1N(C=O)C=C2
Rotational constants A, B, C (GHz): 4.1407, 1.12301, 1.00772
Dipole moment mu (Debye): 3.7968
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1209.8476
Zero-point vibrational energy (Hartree): 0.148024
Internal energy at 0 K (Hartree): -401.973833
Internal energy at 298.15 K (Hartree): -401.965741
Enthalpy at 298.15 K (Hartree): -401.964797
Free energy at 298.15 K (Hartree): -402.006354
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1816.9723897881
Atomization energy at 298.15 K (kcal/mol): -1827.892928915
Atomization enthalpy at 298.15 K (kcal/mol): -1837.968840928
Atomization free energy at 298.15 K (kcal/mol): -1694.502085767