Molecule SMILES: OCC1NC1(CO)C=O
Rotational constants A, B, C (GHz): 2.27858, 1.12099, 0.85442
Dipole moment mu (Debye): 1.2356
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1355.1886
Zero-point vibrational energy (Hartree): 0.146223
Internal energy at 0 K (Hartree): -476.192137
Internal energy at 298.15 K (Hartree): -476.182402
Enthalpy at 298.15 K (Hartree): -476.181458
Free energy at 298.15 K (Hartree): -476.227518
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1680.6084089981
Atomization energy at 298.15 K (kcal/mol): -1690.49669582
Atomization enthalpy at 298.15 K (kcal/mol): -1700.572607833
Atomization free energy at 298.15 K (kcal/mol): -1559.420733373