Molecule SMILES: OCC1=NC(CN1)C=O
Rotational constants A, B, C (GHz): 3.3206, 1.03301, 0.86209
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1319.8363
Zero-point vibrational energy (Hartree): 0.135868
Internal energy at 0 K (Hartree): -455.160908
Internal energy at 298.15 K (Hartree): -455.152012
Enthalpy at 298.15 K (Hartree): -455.151068
Free energy at 298.15 K (Hartree): -455.195525
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1649.0836118561
Atomization energy at 298.15 K (kcal/mol): -1658.609825985
Atomization enthalpy at 298.15 K (kcal/mol): -1668.092741993
Atomization free energy at 298.15 K (kcal/mol): -1534.049916994