Molecule SMILES: CC1(O)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.62871, 2.06818, 1.94004
Dipole moment mu (Debye): 1.234
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 873.1292
Zero-point vibrational energy (Hartree): 0.176142
Internal energy at 0 K (Hartree): -348.962829
Internal energy at 298.15 K (Hartree): -348.954608
Enthalpy at 298.15 K (Hartree): -348.953664
Free energy at 298.15 K (Hartree): -348.994515
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1862.17688313
Atomization energy at 298.15 K (kcal/mol): -1874.793579084
Atomization enthalpy at 298.15 K (kcal/mol): -1886.056110616
Atomization free energy at 298.15 K (kcal/mol): -1728.56139176