Molecule SMILES: CC1CC2(CC12O)C=O
Rotational constants A, B, C (GHz): 2.68659, 1.27476, 1.05731
Dipole moment mu (Debye): 3.0734
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1200.1939
Zero-point vibrational energy (Hartree): 0.157506
Internal energy at 0 K (Hartree): -423.015865
Internal energy at 298.15 K (Hartree): -423.006873
Enthalpy at 298.15 K (Hartree): -423.005929
Free energy at 298.15 K (Hartree): -423.049332
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1855.2761666571
Atomization energy at 298.15 K (kcal/mol): -1866.5205004281
Atomization enthalpy at 298.15 K (kcal/mol): -1877.189408446
Atomization free energy at 298.15 K (kcal/mol): -1726.7660885111