Molecule SMILES: ON=C1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.3067, 1.39808, 1.26397
Dipole moment mu (Debye): 0.5313
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1074.09
Zero-point vibrational energy (Hartree): 0.122406
Internal energy at 0 K (Hartree): -474.913586
Internal energy at 298.15 K (Hartree): -474.905021
Enthalpy at 298.15 K (Hartree): -474.904077
Free energy at 298.15 K (Hartree): -474.946537
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1506.1577694531
Atomization energy at 298.15 K (kcal/mol): -1515.003136317
Atomization enthalpy at 298.15 K (kcal/mol): -1523.89305632
Atomization free energy at 298.15 K (kcal/mol): -1396.81620873