Molecule SMILES: O=C1CC2OC2C1C#N
Rotational constants A, B, C (GHz): 2.55757, 1.70878, 1.15943
Dipole moment mu (Debye): 6.2082
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1006.0739
Zero-point vibrational energy (Hartree): 0.100844
Internal energy at 0 K (Hartree): -436.702045
Internal energy at 298.15 K (Hartree): -436.694659
Enthalpy at 298.15 K (Hartree): -436.693714
Free energy at 298.15 K (Hartree): -436.734545
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1510.4323607611
Atomization energy at 298.15 K (kcal/mol): -1518.241082757
Atomization enthalpy at 298.15 K (kcal/mol): -1525.944383241
Atomization free energy at 298.15 K (kcal/mol): -1414.4347789231