Molecule SMILES: CCC1C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.18928, 1.30082, 1.13605
Dipole moment mu (Debye): 0.9721
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1234.6621
Zero-point vibrational energy (Hartree): 0.181096
Internal energy at 0 K (Hartree): -424.192601
Internal energy at 298.15 K (Hartree): -424.182954
Enthalpy at 298.15 K (Hartree): -424.18201
Free energy at 298.15 K (Hartree): -424.226766
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1965.8369773671
Atomization energy at 298.15 K (kcal/mol): -1978.4473982311
Atomization enthalpy at 298.15 K (kcal/mol): -1990.302298259
Atomization free energy at 298.15 K (kcal/mol): -1824.3939387311