Molecule SMILES: OC1C2COC12CC#N
Rotational constants A, B, C (GHz): 3.05243, 1.20862, 1.05612
Dipole moment mu (Debye): 3.3899
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1146.2768
Zero-point vibrational energy (Hartree): 0.123735
Internal energy at 0 K (Hartree): -437.846464
Internal energy at 298.15 K (Hartree): -437.838241
Enthalpy at 298.15 K (Hartree): -437.837297
Free energy at 298.15 K (Hartree): -437.879781
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1600.7139631181
Atomization energy at 298.15 K (kcal/mol): -1609.774565569
Atomization enthalpy at 298.15 K (kcal/mol): -1618.664485572
Atomization free energy at 298.15 K (kcal/mol): -1491.858094361