Molecule SMILES: OC(C#N)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.09805, 1.45954, 1.27012
Dipole moment mu (Debye): 5.3783
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1081.9254
Zero-point vibrational energy (Hartree): 0.122812
Internal energy at 0 K (Hartree): -437.890392
Internal energy at 298.15 K (Hartree): -437.881614
Enthalpy at 298.15 K (Hartree): -437.880669
Free energy at 298.15 K (Hartree): -437.924035
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1628.2791784701
Atomization energy at 298.15 K (kcal/mol): -1636.991513426
Atomization enthalpy at 298.15 K (kcal/mol): -1645.88080592
Atomization free energy at 298.15 K (kcal/mol): -1519.6278776471