Molecule SMILES: ON=C1CC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.95975, 1.25512, 1.19446
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1111.9062
Zero-point vibrational energy (Hartree): 0.147595
Internal energy at 0 K (Hartree): -439.037039
Internal energy at 298.15 K (Hartree): -439.028617
Enthalpy at 298.15 K (Hartree): -439.027673
Free energy at 298.15 K (Hartree): -439.070081
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1719.958870879
Atomization energy at 298.15 K (kcal/mol): -1730.6717045271
Atomization enthalpy at 298.15 K (kcal/mol): -1740.74761654
Atomization free energy at 298.15 K (kcal/mol): -1597.559475375