Molecule SMILES: OC1C(=O)C2CC12C=O
Rotational constants A, B, C (GHz): 2.96991, 1.27075, 1.08144
Dipole moment mu (Debye): 1.1479
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1105.189
Zero-point vibrational energy (Hartree): 0.110371
Internal energy at 0 K (Hartree): -457.754075
Internal energy at 298.15 K (Hartree): -457.745673
Enthalpy at 298.15 K (Hartree): -457.744729
Free energy at 298.15 K (Hartree): -457.787437
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1555.0099726121
Atomization energy at 298.15 K (kcal/mol): -1563.069698208
Atomization enthalpy at 298.15 K (kcal/mol): -1571.366622206
Atomization free energy at 298.15 K (kcal/mol): -1452.919905893