Molecule SMILES: ON=C1CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.56705, 1.31509, 1.09912
Dipole moment mu (Debye): 1.0636
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1130.5123
Zero-point vibrational energy (Hartree): 0.122282
Internal energy at 0 K (Hartree): -474.935798
Internal energy at 298.15 K (Hartree): -474.927084
Enthalpy at 298.15 K (Hartree): -474.92614
Free energy at 298.15 K (Hartree): -474.968947
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1520.095999361
Atomization energy at 298.15 K (kcal/mol): -1528.847867384
Atomization enthalpy at 298.15 K (kcal/mol): -1537.737787387
Atomization free energy at 298.15 K (kcal/mol): -1410.87868542