Molecule SMILES: OC1C2OC2C=C1C#N
Rotational constants A, B, C (GHz): 3.29636, 1.40147, 1.08894
Dipole moment mu (Debye): 4.6752
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1046.6511
Zero-point vibrational energy (Hartree): 0.101612
Internal energy at 0 K (Hartree): -436.677096
Internal energy at 298.15 K (Hartree): -436.669723
Enthalpy at 298.15 K (Hartree): -436.668779
Free energy at 298.15 K (Hartree): -436.709139
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1494.7766387201
Atomization energy at 298.15 K (kcal/mol): -1502.593518333
Atomization enthalpy at 298.15 K (kcal/mol): -1510.297446326
Atomization free energy at 298.15 K (kcal/mol): -1398.492285269