Molecule SMILES: OC1COC2=C1NC=C2
Rotational constants A, B, C (GHz): 3.04065, 1.6315, 1.15063
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1028.5783
Zero-point vibrational energy (Hartree): 0.126464
Internal energy at 0 K (Hartree): -437.89866
Internal energy at 298.15 K (Hartree): -437.891149
Enthalpy at 298.15 K (Hartree): -437.890205
Free energy at 298.15 K (Hartree): -437.93072
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1633.4674228821
Atomization energy at 298.15 K (kcal/mol): -1642.974811741
Atomization enthalpy at 298.15 K (kcal/mol): -1651.864731744
Atomization free energy at 298.15 K (kcal/mol): -1523.822775312