Molecule SMILES: OCC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.60162, 1.00621, 0.83023
Dipole moment mu (Debye): 4.0935
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1396.2597
Zero-point vibrational energy (Hartree): 0.146084
Internal energy at 0 K (Hartree): -439.070143
Internal energy at 298.15 K (Hartree): -439.060179
Enthalpy at 298.15 K (Hartree): -439.059235
Free energy at 298.15 K (Hartree): -439.105617
Heat capacity at 298.15 K (cal/mol K): 35.152
Atomization energy at 0 K (kcal/mol): -1740.731928815
Atomization energy at 298.15 K (kcal/mol): -1750.4771435851
Atomization enthalpy at 298.15 K (kcal/mol): -1760.553055598
Atomization free energy at 298.15 K (kcal/mol): -1619.858635199