Molecule SMILES: OC1C(C#N)C2CC12O
Rotational constants A, B, C (GHz): 3.15531, 1.32095, 1.12215
Dipole moment mu (Debye): 3.2843
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1079.0235
Zero-point vibrational energy (Hartree): 0.123321
Internal energy at 0 K (Hartree): -437.860555
Internal energy at 298.15 K (Hartree): -437.852062
Enthalpy at 298.15 K (Hartree): -437.851118
Free energy at 298.15 K (Hartree): -437.893534
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1609.556192437
Atomization energy at 298.15 K (kcal/mol): -1618.4473674581
Atomization enthalpy at 298.15 K (kcal/mol): -1627.337287461
Atomization free energy at 298.15 K (kcal/mol): -1500.488225638