Molecule SMILES: OC1COCOC=NC1
Rotational constants A, B, C (GHz): 2.578, 1.53899, 1.0783
Dipole moment mu (Debye): 0.5763
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1107.3809
Zero-point vibrational energy (Hartree): 0.148563
Internal energy at 0 K (Hartree): -476.206052
Internal energy at 298.15 K (Hartree): -476.197805
Enthalpy at 298.15 K (Hartree): -476.196861
Free energy at 298.15 K (Hartree): -476.238713
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1689.3401967331
Atomization energy at 298.15 K (kcal/mol): -1700.162216947
Atomization enthalpy at 298.15 K (kcal/mol): -1710.23812896
Atomization free energy at 298.15 K (kcal/mol): -1566.445696628