Molecule SMILES: OC(C=O)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.90027, 1.06756, 1.06529
Dipole moment mu (Debye): 2.0034
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1146.1267
Zero-point vibrational energy (Hartree): 0.100607
Internal energy at 0 K (Hartree): -473.852113
Internal energy at 298.15 K (Hartree): -473.844306
Enthalpy at 298.15 K (Hartree): -473.843362
Free energy at 298.15 K (Hartree): -473.885756
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1467.92552861
Atomization energy at 298.15 K (kcal/mol): -1475.469441808
Atomization enthalpy at 298.15 K (kcal/mol): -1483.173369801
Atomization free energy at 298.15 K (kcal/mol): -1372.389165887