Molecule SMILES: CC1CC2CC2(C)C1O
Rotational constants A, B, C (GHz): 2.52167, 1.40668, 1.20641
Dipole moment mu (Debye): 1.4247
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1188.1172
Zero-point vibrational energy (Hartree): 0.205958
Internal energy at 0 K (Hartree): -388.296693
Internal energy at 298.15 K (Hartree): -388.287413
Enthalpy at 298.15 K (Hartree): -388.286468
Free energy at 298.15 K (Hartree): -388.330069
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -2167.4888770441
Atomization energy at 298.15 K (kcal/mol): -2182.1073267081
Atomization enthalpy at 298.15 K (kcal/mol): -2195.147591237
Atomization free energy at 298.15 K (kcal/mol): -2012.4357957071