Molecule SMILES: CC1CC1C1(C)CO1
Rotational constants A, B, C (GHz): 3.27864, 1.47411, 1.41683
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1018.9263
Zero-point vibrational energy (Hartree): 0.175345
Internal energy at 0 K (Hartree): -348.974303
Internal energy at 298.15 K (Hartree): -348.965548
Enthalpy at 298.15 K (Hartree): -348.964604
Free energy at 298.15 K (Hartree): -349.007801
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1869.3769213961
Atomization energy at 298.15 K (kcal/mol): -1881.6585275441
Atomization enthalpy at 298.15 K (kcal/mol): -1892.921059076
Atomization free energy at 298.15 K (kcal/mol): -1736.898476334