Molecule SMILES: OC1CN2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.499, 1.54616, 1.45479
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 956.2201
Zero-point vibrational energy (Hartree): 0.148502
Internal energy at 0 K (Hartree): -401.822894
Internal energy at 298.15 K (Hartree): -401.816045
Enthalpy at 298.15 K (Hartree): -401.815101
Free energy at 298.15 K (Hartree): -401.853643
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1722.256808837
Atomization energy at 298.15 K (kcal/mol): -1733.957341651
Atomization enthalpy at 298.15 K (kcal/mol): -1744.033253664
Atomization free energy at 298.15 K (kcal/mol): -1598.674558868