Molecule SMILES: CCC1CC2NC12C=O
Rotational constants A, B, C (GHz): 3.21101, 1.06644, 0.9243
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1335.8822
Zero-point vibrational energy (Hartree): 0.170378
Internal energy at 0 K (Hartree): -403.123487
Internal energy at 298.15 K (Hartree): -403.114508
Enthalpy at 298.15 K (Hartree): -403.113564
Free energy at 298.15 K (Hartree): -403.157289
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1910.53900176
Atomization energy at 298.15 K (kcal/mol): -1922.6800458921
Atomization enthalpy at 298.15 K (kcal/mol): -1933.941949915
Atomization free energy at 298.15 K (kcal/mol): -1775.5015749961