Molecule SMILES: OC1=COC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.2211, 1.40121, 0.97645
Dipole moment mu (Debye): 3.0529
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1109.3354
Zero-point vibrational energy (Hartree): 0.101606
Internal energy at 0 K (Hartree): -473.8554
Internal energy at 298.15 K (Hartree): -473.847958
Enthalpy at 298.15 K (Hartree): -473.847014
Free energy at 298.15 K (Hartree): -473.887079
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1469.988150693
Atomization energy at 298.15 K (kcal/mol): -1477.761104676
Atomization enthalpy at 298.15 K (kcal/mol): -1485.465032669
Atomization free energy at 298.15 K (kcal/mol): -1373.219360294