Molecule SMILES: CCC12CC(C1)C2(C)O
Rotational constants A, B, C (GHz): 2.45086, 1.30768, 1.22269
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1216.1349
Zero-point vibrational energy (Hartree): 0.204714
Internal energy at 0 K (Hartree): -388.25048
Internal energy at 298.15 K (Hartree): -388.240913
Enthalpy at 298.15 K (Hartree): -388.239969
Free energy at 298.15 K (Hartree): -388.28435
Heat capacity at 298.15 K (cal/mol K): 37.437
Atomization energy at 0 K (kcal/mol): -2138.489803627
Atomization energy at 298.15 K (kcal/mol): -2152.9281582081
Atomization enthalpy at 298.15 K (kcal/mol): -2165.969050246
Atomization free energy at 298.15 K (kcal/mol): -1983.7467117361