Molecule SMILES: CC1OCC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.42541, 1.39263, 1.13314
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1213.9207
Zero-point vibrational energy (Hartree): 0.205088
Internal energy at 0 K (Hartree): -388.263248
Internal energy at 298.15 K (Hartree): -388.253741
Enthalpy at 298.15 K (Hartree): -388.252797
Free energy at 298.15 K (Hartree): -388.297531
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -2146.501838539
Atomization energy at 298.15 K (kcal/mol): -2160.97784366
Atomization enthalpy at 298.15 K (kcal/mol): -2174.018735698
Atomization free energy at 298.15 K (kcal/mol): -1992.017907865