Molecule SMILES: OC1COC2=NOC=C12
Rotational constants A, B, C (GHz): 3.1906, 1.60859, 1.15518
Dipole moment mu (Debye): 5.3565
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 991.3997
Zero-point vibrational energy (Hartree): 0.102406
Internal energy at 0 K (Hartree): -473.794861
Internal energy at 298.15 K (Hartree): -473.787891
Enthalpy at 298.15 K (Hartree): -473.786947
Free energy at 298.15 K (Hartree): -473.826657
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1431.9993833421
Atomization energy at 298.15 K (kcal/mol): -1440.068521573
Atomization enthalpy at 298.15 K (kcal/mol): -1447.772449566
Atomization free energy at 298.15 K (kcal/mol): -1335.304011496