Molecule SMILES: OC1C2COC=NC12
Rotational constants A, B, C (GHz): 3.06912, 2.34411, 2.156
Dipole moment mu (Debye): 2.614
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 722.701
Zero-point vibrational energy (Hartree): 0.120808
Internal energy at 0 K (Hartree): -399.782086
Internal energy at 298.15 K (Hartree): -399.775551
Enthalpy at 298.15 K (Hartree): -399.774607
Free energy at 298.15 K (Hartree): -399.812523
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1464.1642396641
Atomization energy at 298.15 K (kcal/mol): -1473.3948970541
Atomization enthalpy at 298.15 K (kcal/mol): -1481.692448561
Atomization free energy at 298.15 K (kcal/mol): -1362.628263392