Molecule SMILES: OC1C(=O)NC=CC1=O
Rotational constants A, B, C (GHz): 2.29755, 1.92497, 1.08201
Dipole moment mu (Debye): 5.5524
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1022.6555
Zero-point vibrational energy (Hartree): 0.101675
Internal energy at 0 K (Hartree): -473.882398
Internal energy at 298.15 K (Hartree): -473.87489
Enthalpy at 298.15 K (Hartree): -473.873946
Free energy at 298.15 K (Hartree): -473.914481
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1486.9296386751
Atomization energy at 298.15 K (kcal/mol): -1494.661177064
Atomization enthalpy at 298.15 K (kcal/mol): -1502.365105057
Atomization free energy at 298.15 K (kcal/mol): -1390.4143619121