Molecule SMILES: OC1COCOC1=N
Rotational constants A, B, C (GHz): 3.15286, 2.21572, 1.37991
Dipole moment mu (Debye): 2.1436
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 851.0089
Zero-point vibrational energy (Hartree): 0.120439
Internal energy at 0 K (Hartree): -436.94075
Internal energy at 298.15 K (Hartree): -436.933776
Enthalpy at 298.15 K (Hartree): -436.932832
Free energy at 298.15 K (Hartree): -436.971986
Heat capacity at 298.15 K (cal/mol K): 26.306
Atomization energy at 0 K (kcal/mol): -1427.051474877
Atomization energy at 298.15 K (kcal/mol): -1436.006028307
Atomization enthalpy at 298.15 K (kcal/mol): -1444.3035798141
Atomization free energy at 298.15 K (kcal/mol): -1325.760854624