Molecule SMILES: CCC12CC1N(C)C2=O
Rotational constants A, B, C (GHz): 3.03061, 1.27105, 1.0155
Dipole moment mu (Debye): 3.3602
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1247.7261
Zero-point vibrational energy (Hartree): 0.170035
Internal energy at 0 K (Hartree): -403.150254
Internal energy at 298.15 K (Hartree): -403.140837
Enthalpy at 298.15 K (Hartree): -403.139892
Free energy at 298.15 K (Hartree): -403.184642
Heat capacity at 298.15 K (cal/mol K): 34.305
Atomization energy at 0 K (kcal/mol): -1927.3355351631
Atomization energy at 298.15 K (kcal/mol): -1939.201730353
Atomization enthalpy at 298.15 K (kcal/mol): -1950.463006867
Atomization free energy at 298.15 K (kcal/mol): -1792.6658286731