Molecule SMILES: OC12CC1C1(CN1)C=C2
Rotational constants A, B, C (GHz): 3.55248, 1.31676, 1.1909
Dipole moment mu (Debye): 1.419
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1082.6642
Zero-point vibrational energy (Hartree): 0.14823
Internal energy at 0 K (Hartree): -401.907949
Internal energy at 298.15 K (Hartree): -401.900221
Enthalpy at 298.15 K (Hartree): -401.899277
Free energy at 298.15 K (Hartree): -401.939721
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1775.629586832
Atomization energy at 298.15 K (kcal/mol): -1786.778539235
Atomization enthalpy at 298.15 K (kcal/mol): -1796.854451248
Atomization free energy at 298.15 K (kcal/mol): -1652.6892785701