Molecule SMILES: CC1CC2CC(C)(C2)O1
Rotational constants A, B, C (GHz): 2.5709, 1.567, 1.19576
Dipole moment mu (Debye): 1.1386
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1158.2712
Zero-point vibrational energy (Hartree): 0.206468
Internal energy at 0 K (Hartree): -388.297648
Internal energy at 298.15 K (Hartree): -388.289067
Enthalpy at 298.15 K (Hartree): -388.288122
Free energy at 298.15 K (Hartree): -388.330103
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -2168.088148139
Atomization energy at 298.15 K (kcal/mol): -2183.1452265941
Atomization enthalpy at 298.15 K (kcal/mol): -2196.185491123
Atomization free energy at 298.15 K (kcal/mol): -2012.4571310131