Molecule SMILES: CC1C2CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.45976, 1.2609, 1.18408
Dipole moment mu (Debye): 3.9176
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1132.1267
Zero-point vibrational energy (Hartree): 0.173201
Internal energy at 0 K (Hartree): -403.185967
Internal energy at 298.15 K (Hartree): -403.177997
Enthalpy at 298.15 K (Hartree): -403.177053
Free energy at 298.15 K (Hartree): -403.218286
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1949.74576408
Atomization energy at 298.15 K (kcal/mol): -1962.5199647931
Atomization enthalpy at 298.15 K (kcal/mol): -1973.781868816
Atomization free energy at 298.15 K (kcal/mol): -1813.777741469