Molecule SMILES: N=C1OC2COC2C=C1
Rotational constants A, B, C (GHz): 3.47693, 1.49133, 1.19788
Dipole moment mu (Debye): 2.4287
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1014.9084
Zero-point vibrational energy (Hartree): 0.126609
Internal energy at 0 K (Hartree): -437.875014
Internal energy at 298.15 K (Hartree): -437.867983
Enthalpy at 298.15 K (Hartree): -437.867039
Free energy at 298.15 K (Hartree): -437.906857
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1618.6293450681
Atomization energy at 298.15 K (kcal/mol): -1628.437938247
Atomization enthalpy at 298.15 K (kcal/mol): -1637.32785825
Atomization free energy at 298.15 K (kcal/mol): -1508.848528045