Molecule SMILES: CC1CCC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.41724, 1.51643, 1.1046
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1216.5836
Zero-point vibrational energy (Hartree): 0.205967
Internal energy at 0 K (Hartree): -388.300194
Internal energy at 298.15 K (Hartree): -388.291169
Enthalpy at 298.15 K (Hartree): -388.290225
Free energy at 298.15 K (Hartree): -388.333289
Heat capacity at 298.15 K (cal/mol K): 35.887
Atomization energy at 0 K (kcal/mol): -2169.685786053
Atomization energy at 298.15 K (kcal/mol): -2184.4642505121
Atomization enthalpy at 298.15 K (kcal/mol): -2197.50514255
Atomization free energy at 298.15 K (kcal/mol): -2014.4563746871