Molecule SMILES: CCC1CC2C(C)C12O
Rotational constants A, B, C (GHz): 2.18087, 1.2334, 1.08891
Dipole moment mu (Debye): 1.2687
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1310.6391
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -388.264389
Internal energy at 298.15 K (Hartree): -388.25433
Enthalpy at 298.15 K (Hartree): -388.253386
Free energy at 298.15 K (Hartree): -388.299016
Heat capacity at 298.15 K (cal/mol K): 38.05
Atomization energy at 0 K (kcal/mol): -2147.2178263081
Atomization energy at 298.15 K (kcal/mol): -2161.3474464611
Atomization enthalpy at 298.15 K (kcal/mol): -2174.388338499
Atomization free energy at 298.15 K (kcal/mol): -1992.9497587301