Molecule SMILES: OC1COC=NCC1O
Rotational constants A, B, C (GHz): 2.43085, 1.618, 1.16396
Dipole moment mu (Debye): 0.6579
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1064.6117
Zero-point vibrational energy (Hartree): 0.148775
Internal energy at 0 K (Hartree): -476.215127
Internal energy at 298.15 K (Hartree): -476.206718
Enthalpy at 298.15 K (Hartree): -476.205774
Free energy at 298.15 K (Hartree): -476.248079
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1695.034840908
Atomization energy at 298.15 K (kcal/mol): -1705.755204664
Atomization enthalpy at 298.15 K (kcal/mol): -1715.831116677
Atomization free energy at 298.15 K (kcal/mol): -1572.322945922