Molecule SMILES: O=C1COC1C#N
Rotational constants A, B, C (GHz): 4.59359, 2.35971, 1.72093
Dipole moment mu (Debye): 3.6887
Isotropic polarizability alpha (Bohr^3): 48.73
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 672.0782
Zero-point vibrational energy (Hartree): 0.065691
Internal energy at 0 K (Hartree): -359.304956
Internal energy at 298.15 K (Hartree): -359.298799
Enthalpy at 298.15 K (Hartree): -359.297855
Free energy at 298.15 K (Hartree): -359.335457
Heat capacity at 298.15 K (cal/mol K): 20.939
Atomization energy at 0 K (kcal/mol): -1069.2941612701
Atomization energy at 298.15 K (kcal/mol): -1074.318625833
Atomization enthalpy at 298.15 K (kcal/mol): -1079.651824824
Atomization free energy at 298.15 K (kcal/mol): -1003.6673875231