Molecule SMILES: OC1C=C(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.5371, 1.14438, 0.8937
Dipole moment mu (Debye): 2.178
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1205.5679
Zero-point vibrational energy (Hartree): 0.100282
Internal energy at 0 K (Hartree): -473.868807
Internal energy at 298.15 K (Hartree): -473.860751
Enthalpy at 298.15 K (Hartree): -473.859806
Free energy at 298.15 K (Hartree): -473.901788
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1478.4011638561
Atomization energy at 298.15 K (kcal/mol): -1485.7888273131
Atomization enthalpy at 298.15 K (kcal/mol): -1493.4921277971
Atomization free energy at 298.15 K (kcal/mol): -1382.4493901751