Molecule SMILES: OCCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.03422, 1.02338, 0.85372
Dipole moment mu (Debye): 4.0373
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1354.319
Zero-point vibrational energy (Hartree): 0.146961
Internal energy at 0 K (Hartree): -439.04272
Internal energy at 298.15 K (Hartree): -439.033888
Enthalpy at 298.15 K (Hartree): -439.032944
Free energy at 298.15 K (Hartree): -439.07701
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1723.523749508
Atomization energy at 298.15 K (kcal/mol): -1733.9793044661
Atomization enthalpy at 298.15 K (kcal/mol): -1744.055216479
Atomization free energy at 298.15 K (kcal/mol): -1601.9074852361