Molecule SMILES: CC1(O)CC(C1)C#N
Rotational constants A, B, C (GHz): 4.8906, 1.18769, 1.13658
Dipole moment mu (Debye): 5.1423
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1078.4209
Zero-point vibrational energy (Hartree): 0.141282
Internal energy at 0 K (Hartree): -363.873793
Internal energy at 298.15 K (Hartree): -363.865585
Enthalpy at 298.15 K (Hartree): -363.864641
Free energy at 298.15 K (Hartree): -363.906199
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1658.044440376
Atomization energy at 298.15 K (kcal/mol): -1668.003008206
Atomization enthalpy at 298.15 K (kcal/mol): -1677.486551723
Atomization free energy at 298.15 K (kcal/mol): -1544.629091225