Molecule SMILES: CC1C2CC1(C)N2C=O
Rotational constants A, B, C (GHz): 2.98275, 1.26848, 1.05567
Dipole moment mu (Debye): 4.3463
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1209.9201
Zero-point vibrational energy (Hartree): 0.1697
Internal energy at 0 K (Hartree): -403.110796
Internal energy at 298.15 K (Hartree): -403.101831
Enthalpy at 298.15 K (Hartree): -403.100886
Free energy at 298.15 K (Hartree): -403.144188
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1902.5752850411
Atomization energy at 298.15 K (kcal/mol): -1914.7251142991
Atomization enthalpy at 298.15 K (kcal/mol): -1925.986390813
Atomization free energy at 298.15 K (kcal/mol): -1767.2805795871