Molecule SMILES: CC1C2CCCC1(C)O2
Rotational constants A, B, C (GHz): 2.10145, 1.73964, 1.4772
Dipole moment mu (Debye): 1.6276
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1083.7798
Zero-point vibrational energy (Hartree): 0.207025
Internal energy at 0 K (Hartree): -388.299822
Internal energy at 298.15 K (Hartree): -388.291092
Enthalpy at 298.15 K (Hartree): -388.290148
Free energy at 298.15 K (Hartree): -388.332502
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -2169.4523527051
Atomization energy at 298.15 K (kcal/mol): -2184.4159323191
Atomization enthalpy at 298.15 K (kcal/mol): -2197.456824357
Atomization free energy at 298.15 K (kcal/mol): -2013.962525104