Molecule SMILES: OC1CC(C1)OCC#N
Rotational constants A, B, C (GHz): 3.40608, 0.91664, 0.77458
Dipole moment mu (Debye): 3.9332
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1438.0761
Zero-point vibrational energy (Hartree): 0.146296
Internal energy at 0 K (Hartree): -439.065666
Internal energy at 298.15 K (Hartree): -439.056499
Enthalpy at 298.15 K (Hartree): -439.055555
Free energy at 298.15 K (Hartree): -439.100864
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1737.9225710221
Atomization energy at 298.15 K (kcal/mol): -1748.167910465
Atomization enthalpy at 298.15 K (kcal/mol): -1758.243822478
Atomization free energy at 298.15 K (kcal/mol): -1616.8760849221