Molecule SMILES: CC1(OC1CC=O)C#N
Rotational constants A, B, C (GHz): 4.05595, 0.79598, 0.73597
Dipole moment mu (Debye): 3.2498
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1498.8893
Zero-point vibrational energy (Hartree): 0.120721
Internal energy at 0 K (Hartree): -437.884309
Internal energy at 298.15 K (Hartree): -437.87477
Enthalpy at 298.15 K (Hartree): -437.873826
Free energy at 298.15 K (Hartree): -437.919983
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1624.462041223
Atomization energy at 298.15 K (kcal/mol): -1632.69684183
Atomization enthalpy at 298.15 K (kcal/mol): -1641.586761833
Atomization free energy at 298.15 K (kcal/mol): -1517.0852111791