Molecule SMILES: CC(C)C1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.56849, 1.30293, 1.00745
Dipole moment mu (Debye): 1.7133
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1292.6848
Zero-point vibrational energy (Hartree): 0.20422
Internal energy at 0 K (Hartree): -388.26178
Internal energy at 298.15 K (Hartree): -388.25193
Enthalpy at 298.15 K (Hartree): -388.250986
Free energy at 298.15 K (Hartree): -388.296592
Heat capacity at 298.15 K (cal/mol K): 37.52
Atomization energy at 0 K (kcal/mol): -2145.580655327
Atomization energy at 298.15 K (kcal/mol): -2159.8414248611
Atomization enthalpy at 298.15 K (kcal/mol): -2172.882316899
Atomization free energy at 298.15 K (kcal/mol): -1991.428676914