Molecule SMILES: OC12C3NC3C1OC2=N
Rotational constants A, B, C (GHz): 2.62451, 1.8399, 1.51656
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 902.6031
Zero-point vibrational energy (Hartree): 0.112452
Internal energy at 0 K (Hartree): -453.866423
Internal energy at 298.15 K (Hartree): -453.859052
Enthalpy at 298.15 K (Hartree): -453.858107
Free energy at 298.15 K (Hartree): -453.898157
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1464.634243905
Atomization energy at 298.15 K (kcal/mol): -1473.340303771
Atomization enthalpy at 298.15 K (kcal/mol): -1481.63660026
Atomization free energy at 298.15 K (kcal/mol): -1361.162402368