Molecule SMILES: CC1(C)CC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.88687, 0.88653, 0.87545
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1493.6619
Zero-point vibrational energy (Hartree): 0.20421
Internal energy at 0 K (Hartree): -388.27688
Internal energy at 298.15 K (Hartree): -388.267174
Enthalpy at 298.15 K (Hartree): -388.26623
Free energy at 298.15 K (Hartree): -388.311758
Heat capacity at 298.15 K (cal/mol K): 36.996
Atomization energy at 0 K (kcal/mol): -2155.0560412271
Atomization energy at 298.15 K (kcal/mol): -2169.4071720571
Atomization enthalpy at 298.15 K (kcal/mol): -2182.448064095
Atomization free energy at 298.15 K (kcal/mol): -2000.9454784081