Molecule SMILES: O=CC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.2458, 1.25508, 1.00507
Dipole moment mu (Debye): 1.4633
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1168.4167
Zero-point vibrational energy (Hartree): 0.134743
Internal energy at 0 K (Hartree): -421.809328
Internal energy at 298.15 K (Hartree): -421.801032
Enthalpy at 298.15 K (Hartree): -421.800088
Free energy at 298.15 K (Hartree): -421.843251
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1726.014960238
Atomization energy at 298.15 K (kcal/mol): -1735.9189347851
Atomization enthalpy at 298.15 K (kcal/mol): -1745.401850793
Atomization free energy at 298.15 K (kcal/mol): -1611.161987968