Molecule SMILES: CC12CC(C1)CCCO2
Rotational constants A, B, C (GHz): 2.58162, 1.65753, 1.26129
Dipole moment mu (Debye): 1.178
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1108.9139
Zero-point vibrational energy (Hartree): 0.207907
Internal energy at 0 K (Hartree): -388.293127
Internal energy at 298.15 K (Hartree): -388.285028
Enthalpy at 298.15 K (Hartree): -388.284084
Free energy at 298.15 K (Hartree): -388.324906
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -2165.2511799501
Atomization energy at 298.15 K (kcal/mol): -2180.6107177431
Atomization enthalpy at 298.15 K (kcal/mol): -2193.651609781
Atomization free energy at 298.15 K (kcal/mol): -2009.1959667401