Molecule SMILES: CC1(CN1CC=O)C
Rotational constants A, B, C (GHz): 4.73267, 1.03575, 0.97527
Dipole moment mu (Debye): 3.0664
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1249.2025
Zero-point vibrational energy (Hartree): 0.162061
Internal energy at 0 K (Hartree): -365.045767
Internal energy at 298.15 K (Hartree): -365.036473
Enthalpy at 298.15 K (Hartree): -365.035529
Free energy at 298.15 K (Hartree): -365.080175
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1765.617053228
Atomization energy at 298.15 K (kcal/mol): -1776.671251772
Atomization enthalpy at 298.15 K (kcal/mol): -1787.340787299
Atomization free energy at 298.15 K (kcal/mol): -1640.087015323