Molecule SMILES: ON=C1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.99773, 1.06994, 0.9533
Dipole moment mu (Debye): 1.2196
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1234.2757
Zero-point vibrational energy (Hartree): 0.147158
Internal energy at 0 K (Hartree): -439.042632
Internal energy at 298.15 K (Hartree): -439.034332
Enthalpy at 298.15 K (Hartree): -439.033388
Free energy at 298.15 K (Hartree): -439.075285
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1723.4685287161
Atomization energy at 298.15 K (kcal/mol): -1734.2579184621
Atomization enthalpy at 298.15 K (kcal/mol): -1744.333830475
Atomization free energy at 298.15 K (kcal/mol): -1600.8250322111