Molecule SMILES: CC(O)C1OC1C#N
Rotational constants A, B, C (GHz): 3.72627, 1.45788, 1.19441
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 987.1119
Zero-point vibrational energy (Hartree): 0.117079
Internal energy at 0 K (Hartree): -399.780591
Internal energy at 298.15 K (Hartree): -399.772271
Enthalpy at 298.15 K (Hartree): -399.771327
Free energy at 298.15 K (Hartree): -399.814074
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1463.2261137091
Atomization energy at 298.15 K (kcal/mol): -1471.336667534
Atomization enthalpy at 298.15 K (kcal/mol): -1479.634219041
Atomization free energy at 298.15 K (kcal/mol): -1363.601529851