Molecule SMILES: ON=C1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 3.78237, 0.92145, 0.87568
Dipole moment mu (Debye): 1.5464
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1321.0393
Zero-point vibrational energy (Hartree): 0.121171
Internal energy at 0 K (Hartree): -474.975499
Internal energy at 298.15 K (Hartree): -474.966677
Enthalpy at 298.15 K (Hartree): -474.965733
Free energy at 298.15 K (Hartree): -475.009355
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1545.0087341701
Atomization energy at 298.15 K (kcal/mol): -1553.692831221
Atomization enthalpy at 298.15 K (kcal/mol): -1562.582751224
Atomization free energy at 298.15 K (kcal/mol): -1436.2350690921