Molecule SMILES: CC1C2CC(C12)C(N)=O
Rotational constants A, B, C (GHz): 3.4874, 1.07391, 0.96056
Dipole moment mu (Debye): 3.3606
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1294.2231
Zero-point vibrational energy (Hartree): 0.170979
Internal energy at 0 K (Hartree): -403.157031
Internal energy at 298.15 K (Hartree): -403.147812
Enthalpy at 298.15 K (Hartree): -403.146868
Free energy at 298.15 K (Hartree): -403.191652
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1931.5881636561
Atomization energy at 298.15 K (kcal/mol): -1943.5786056281
Atomization enthalpy at 298.15 K (kcal/mol): -1954.840509651
Atomization free energy at 298.15 K (kcal/mol): -1797.0646667631