Molecule SMILES: CC1CCC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.71533, 1.2764, 1.11355
Dipole moment mu (Debye): 1.2739
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1238.6272
Zero-point vibrational energy (Hartree): 0.205058
Internal energy at 0 K (Hartree): -388.268705
Internal energy at 298.15 K (Hartree): -388.259259
Enthalpy at 298.15 K (Hartree): -388.258314
Free energy at 298.15 K (Hartree): -388.302472
Heat capacity at 298.15 K (cal/mol K): 37.169
Atomization energy at 0 K (kcal/mol): -2149.9261551521
Atomization energy at 298.15 K (kcal/mol): -2164.4404383221
Atomization enthalpy at 298.15 K (kcal/mol): -2177.480702851
Atomization free energy at 298.15 K (kcal/mol): -1995.1184298341