Molecule SMILES: OC1C2N=COC2C1=O
Rotational constants A, B, C (GHz): 2.54344, 1.88563, 1.35534
Dipole moment mu (Debye): 2.6082
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 917.244
Zero-point vibrational energy (Hartree): 0.101464
Internal energy at 0 K (Hartree): -473.8216
Internal energy at 298.15 K (Hartree): -473.814418
Enthalpy at 298.15 K (Hartree): -473.813474
Free energy at 298.15 K (Hartree): -473.853633
Heat capacity at 298.15 K (cal/mol K): 26.718
Atomization energy at 0 K (kcal/mol): -1448.778346493
Atomization energy at 298.15 K (kcal/mol): -1456.714452816
Atomization enthalpy at 298.15 K (kcal/mol): -1464.418380809
Atomization free energy at 298.15 K (kcal/mol): -1352.23169428