Molecule SMILES: CN1CC1(C)C=O
Rotational constants A, B, C (GHz): 4.88176, 1.89579, 1.71667
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 788.3769
Zero-point vibrational energy (Hartree): 0.134378
Internal energy at 0 K (Hartree): -325.759393
Internal energy at 298.15 K (Hartree): -325.751509
Enthalpy at 298.15 K (Hartree): -325.750564
Free energy at 298.15 K (Hartree): -325.791157
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1490.105461724
Atomization energy at 298.15 K (kcal/mol): -1499.378162217
Atomization enthalpy at 298.15 K (kcal/mol): -1508.268709729
Atomization free energy at 298.15 K (kcal/mol): -1385.4143702