Molecule SMILES: CC1CCC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.65244, 1.13073, 0.99527
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1246.7325
Zero-point vibrational energy (Hartree): 0.171661
Internal energy at 0 K (Hartree): -403.159609
Internal energy at 298.15 K (Hartree): -403.151134
Enthalpy at 298.15 K (Hartree): -403.15019
Free energy at 298.15 K (Hartree): -403.192572
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1933.205881858
Atomization energy at 298.15 K (kcal/mol): -1945.6631905261
Atomization enthalpy at 298.15 K (kcal/mol): -1956.925094549
Atomization free energy at 298.15 K (kcal/mol): -1797.6419750431