Molecule SMILES: CCC1OC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.82239, 1.04445, 0.91273
Dipole moment mu (Debye): 2.893
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1399.3336
Zero-point vibrational energy (Hartree): 0.179712
Internal energy at 0 K (Hartree): -424.192138
Internal energy at 298.15 K (Hartree): -424.182162
Enthalpy at 298.15 K (Hartree): -424.181218
Free energy at 298.15 K (Hartree): -424.227467
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1965.5464407001
Atomization energy at 298.15 K (kcal/mol): -1977.950411103
Atomization enthalpy at 298.15 K (kcal/mol): -1989.805311131
Atomization free energy at 298.15 K (kcal/mol): -1824.83382254