Molecule SMILES: CC1CC2CCC1(O)C2
Rotational constants A, B, C (GHz): 2.13176, 1.79735, 1.4515
Dipole moment mu (Debye): 1.2989
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1064.0826
Zero-point vibrational energy (Hartree): 0.20838
Internal energy at 0 K (Hartree): -388.320417
Internal energy at 298.15 K (Hartree): -388.312127
Enthalpy at 298.15 K (Hartree): -388.311183
Free energy at 298.15 K (Hartree): -388.352525
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -2182.3759005601
Atomization energy at 298.15 K (kcal/mol): -2197.6155841341
Atomization enthalpy at 298.15 K (kcal/mol): -2210.656476172
Atomization free energy at 298.15 K (kcal/mol): -2026.5271378111