Molecule SMILES: CC1CC2CCC(C1)O2
Rotational constants A, B, C (GHz): 2.35796, 1.62259, 1.56187
Dipole moment mu (Debye): 1.3237
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1049.8453
Zero-point vibrational energy (Hartree): 0.20991
Internal energy at 0 K (Hartree): -388.319315
Internal energy at 298.15 K (Hartree): -388.311503
Enthalpy at 298.15 K (Hartree): -388.310559
Free energy at 298.15 K (Hartree): -388.351043
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -2181.6843856421
Atomization energy at 298.15 K (kcal/mol): -2197.2240185181
Atomization enthalpy at 298.15 K (kcal/mol): -2210.264910556
Atomization free energy at 298.15 K (kcal/mol): -2025.5971694731