Molecule SMILES: CC1C2OC1C2CC#N
Rotational constants A, B, C (GHz): 3.88048, 0.93328, 0.8897
Dipole moment mu (Debye): 3.8273
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1350.8221
Zero-point vibrational energy (Hartree): 0.147109
Internal energy at 0 K (Hartree): -401.891853
Internal energy at 298.15 K (Hartree): -401.8835
Enthalpy at 298.15 K (Hartree): -401.882556
Free energy at 298.15 K (Hartree): -401.925502
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1765.5292019681
Atomization energy at 298.15 K (kcal/mol): -1776.2859612461
Atomization enthalpy at 298.15 K (kcal/mol): -1786.361873259
Atomization free energy at 298.15 K (kcal/mol): -1643.766728099