Molecule SMILES: ON=C1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.62544, 1.19054, 1.03366
Dipole moment mu (Debye): 2.4546
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1191.2186
Zero-point vibrational energy (Hartree): 0.121479
Internal energy at 0 K (Hartree): -474.972038
Internal energy at 298.15 K (Hartree): -474.96313
Enthalpy at 298.15 K (Hartree): -474.962186
Free energy at 298.15 K (Hartree): -475.006008
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1542.836925521
Atomization energy at 298.15 K (kcal/mol): -1551.467056798
Atomization enthalpy at 298.15 K (kcal/mol): -1560.356976801
Atomization free energy at 298.15 K (kcal/mol): -1434.134796469