Molecule SMILES: CC(C)C1(CCC1)O
Rotational constants A, B, C (GHz): 2.92905, 1.5799, 1.50181
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1023.9739
Zero-point vibrational energy (Hartree): 0.198855
Internal energy at 0 K (Hartree): -350.204281
Internal energy at 298.15 K (Hartree): -350.195016
Enthalpy at 298.15 K (Hartree): -350.194072
Free energy at 298.15 K (Hartree): -350.237403
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -2013.347566284
Atomization energy at 298.15 K (kcal/mol): -2027.0862483301
Atomization enthalpy at 298.15 K (kcal/mol): -2039.534771872
Atomization free energy at 298.15 K (kcal/mol): -1867.262216066