Molecule SMILES: OC(C#N)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.67346, 1.11744, 0.98362
Dipole moment mu (Debye): 3.7863
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1252.8556
Zero-point vibrational energy (Hartree): 0.146757
Internal energy at 0 K (Hartree): -439.075302
Internal energy at 298.15 K (Hartree): -439.06614
Enthalpy at 298.15 K (Hartree): -439.065196
Free energy at 298.15 K (Hartree): -439.109515
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1743.9692477461
Atomization energy at 298.15 K (kcal/mol): -1754.217724734
Atomization enthalpy at 298.15 K (kcal/mol): -1764.293636747
Atomization free energy at 298.15 K (kcal/mol): -1622.304665281