Molecule SMILES: CC1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.58766, 2.16095, 1.688
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 893.8986
Zero-point vibrational energy (Hartree): 0.178415
Internal energy at 0 K (Hartree): -349.002132
Internal energy at 298.15 K (Hartree): -348.994069
Enthalpy at 298.15 K (Hartree): -348.993125
Free energy at 298.15 K (Hartree): -349.034441
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1886.8398693571
Atomization energy at 298.15 K (kcal/mol): -1899.5557117331
Atomization enthalpy at 298.15 K (kcal/mol): -1910.818243265
Atomization free energy at 298.15 K (kcal/mol): -1753.6153160941