Molecule SMILES: CC1CC(C)C1(O)C=O
Rotational constants A, B, C (GHz): 1.86326, 1.60764, 1.10665
Dipole moment mu (Debye): 2.1727
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1213.2363
Zero-point vibrational energy (Hartree): 0.179989
Internal energy at 0 K (Hartree): -424.239078
Internal energy at 298.15 K (Hartree): -424.229181
Enthalpy at 298.15 K (Hartree): -424.228237
Free energy at 298.15 K (Hartree): -424.27367
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1995.0017131601
Atomization energy at 298.15 K (kcal/mol): -2007.4552567741
Atomization enthalpy at 298.15 K (kcal/mol): -2019.310156802
Atomization free energy at 298.15 K (kcal/mol): -1853.8266208671