Molecule SMILES: CC(C)(C)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.00212, 1.47625, 1.21301
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1233.0848
Zero-point vibrational energy (Hartree): 0.2262
Internal energy at 0 K (Hartree): -389.479807
Internal energy at 298.15 K (Hartree): -389.46905
Enthalpy at 298.15 K (Hartree): -389.468106
Free energy at 298.15 K (Hartree): -389.514058
Heat capacity at 298.15 K (cal/mol K): 42.588
Atomization energy at 0 K (kcal/mol): -2282.0519401561
Atomization energy at 298.15 K (kcal/mol): -2297.5206645151
Atomization enthalpy at 298.15 K (kcal/mol): -2311.747548563
Atomization free energy at 298.15 K (kcal/mol): -2114.176967422