Molecule SMILES: OC1(C#N)C2CC1OC2
Rotational constants A, B, C (GHz): 2.60211, 1.82792, 1.36963
Dipole moment mu (Debye): 3.6027
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 944.9381
Zero-point vibrational energy (Hartree): 0.125136
Internal energy at 0 K (Hartree): -437.862897
Internal energy at 298.15 K (Hartree): -437.855478
Enthalpy at 298.15 K (Hartree): -437.854534
Free energy at 298.15 K (Hartree): -437.894487
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1611.025818515
Atomization energy at 298.15 K (kcal/mol): -1620.5909382021
Atomization enthalpy at 298.15 K (kcal/mol): -1629.480858205
Atomization free energy at 298.15 K (kcal/mol): -1501.0862417151