Molecule SMILES: CC1C2C3OC1C23C#N
Rotational constants A, B, C (GHz): 4.01775, 1.22564, 1.13336
Dipole moment mu (Debye): 3.7781
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1095.3412
Zero-point vibrational energy (Hartree): 0.124598
Internal energy at 0 K (Hartree): -400.698504
Internal energy at 298.15 K (Hartree): -400.69104
Enthalpy at 298.15 K (Hartree): -400.690096
Free energy at 298.15 K (Hartree): -400.730455
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1644.5435842411
Atomization energy at 298.15 K (kcal/mol): -1654.081093532
Atomization enthalpy at 298.15 K (kcal/mol): -1662.971013535
Atomization free energy at 298.15 K (kcal/mol): -1535.086561862