Molecule SMILES: CC1OC1C(O)CC#N
Rotational constants A, B, C (GHz): 3.34449, 0.8376, 0.79968
Dipole moment mu (Debye): 4.6594
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1480.853
Zero-point vibrational energy (Hartree): 0.145123
Internal energy at 0 K (Hartree): -439.076239
Internal energy at 298.15 K (Hartree): -439.06636
Enthalpy at 298.15 K (Hartree): -439.065416
Free energy at 298.15 K (Hartree): -439.111976
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1744.5572236791
Atomization energy at 298.15 K (kcal/mol): -1754.3557767141
Atomization enthalpy at 298.15 K (kcal/mol): -1764.431688727
Atomization free energy at 298.15 K (kcal/mol): -1623.8489649301