Molecule SMILES: CC1COC(C#N)C1O
Rotational constants A, B, C (GHz): 3.20783, 1.27041, 1.03082
Dipole moment mu (Debye): 4.0008
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1168.9323
Zero-point vibrational energy (Hartree): 0.147546
Internal energy at 0 K (Hartree): -439.09941
Internal energy at 298.15 K (Hartree): -439.090508
Enthalpy at 298.15 K (Hartree): -439.089564
Free energy at 298.15 K (Hartree): -439.133111
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1759.0972347181
Atomization energy at 298.15 K (kcal/mol): -1769.508864046
Atomization enthalpy at 298.15 K (kcal/mol): -1779.584776059
Atomization free energy at 298.15 K (kcal/mol): -1637.111367645