Molecule SMILES: CC1CC1C1CC1(C)O
Rotational constants A, B, C (GHz): 3.01878, 0.94013, 0.86035
Dipole moment mu (Debye): 1.2817
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1490.1616
Zero-point vibrational energy (Hartree): 0.203524
Internal energy at 0 K (Hartree): -388.266679
Internal energy at 298.15 K (Hartree): -388.256421
Enthalpy at 298.15 K (Hartree): -388.255476
Free energy at 298.15 K (Hartree): -388.30212
Heat capacity at 298.15 K (cal/mol K): 38.919
Atomization energy at 0 K (kcal/mol): -2148.6548219181
Atomization energy at 298.15 K (kcal/mol): -2162.6595677801
Atomization enthalpy at 298.15 K (kcal/mol): -2175.699832309
Atomization free energy at 298.15 K (kcal/mol): -1994.8975466661