Molecule SMILES: OC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 3.33567, 2.05382, 1.61843
Dipole moment mu (Debye): 4.9247
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 785.832
Zero-point vibrational energy (Hartree): 0.09543
Internal energy at 0 K (Hartree): -398.563441
Internal energy at 298.15 K (Hartree): -398.556631
Enthalpy at 298.15 K (Hartree): -398.555687
Free energy at 298.15 K (Hartree): -398.594647
Heat capacity at 298.15 K (cal/mol K): 25.11
Atomization energy at 0 K (kcal/mol): -1327.3051542731
Atomization energy at 298.15 K (kcal/mol): -1334.5861412
Atomization enthalpy at 298.15 K (kcal/mol): -1341.697700697
Atomization free energy at 298.15 K (kcal/mol): -1239.622694194