Molecule SMILES: CC1C2(C)CC(O)C12O
Rotational constants A, B, C (GHz): 1.9673, 1.47648, 1.37919
Dipole moment mu (Debye): 0.8498
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1140.1587
Zero-point vibrational energy (Hartree): 0.180213
Internal energy at 0 K (Hartree): -424.199181
Internal energy at 298.15 K (Hartree): -424.189204
Enthalpy at 298.15 K (Hartree): -424.18826
Free energy at 298.15 K (Hartree): -424.233067
Heat capacity at 298.15 K (cal/mol K): 37.849
Atomization energy at 0 K (kcal/mol): -1969.9659865871
Atomization energy at 298.15 K (kcal/mol): -1982.3693294811
Atomization enthalpy at 298.15 K (kcal/mol): -1994.2242295091
Atomization free energy at 298.15 K (kcal/mol): -1828.3478729401