Molecule SMILES: CC1C2CC(N1C)C2=O
Rotational constants A, B, C (GHz): 2.78091, 1.48022, 1.26273
Dipole moment mu (Debye): 3.4422
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1086.0976
Zero-point vibrational energy (Hartree): 0.171205
Internal energy at 0 K (Hartree): -403.128136
Internal energy at 298.15 K (Hartree): -403.119763
Enthalpy at 298.15 K (Hartree): -403.118818
Free energy at 298.15 K (Hartree): -403.160706
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1913.456291101
Atomization energy at 298.15 K (kcal/mol): -1925.977605687
Atomization enthalpy at 298.15 K (kcal/mol): -1937.238882201
Atomization free energy at 298.15 K (kcal/mol): -1777.6457732491