Molecule SMILES: CC1CCC2CC2OC1
Rotational constants A, B, C (GHz): 2.60611, 1.45678, 1.17089
Dipole moment mu (Debye): 1.2374
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1173.0782
Zero-point vibrational energy (Hartree): 0.207809
Internal energy at 0 K (Hartree): -388.286778
Internal energy at 298.15 K (Hartree): -388.278312
Enthalpy at 298.15 K (Hartree): -388.277367
Free energy at 298.15 K (Hartree): -388.319343
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -2161.2671253091
Atomization energy at 298.15 K (kcal/mol): -2176.3963672991
Atomization enthalpy at 298.15 K (kcal/mol): -2189.436631828
Atomization free energy at 298.15 K (kcal/mol): -2005.7051341731