Molecule SMILES: CCC(C)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.56146, 1.05492, 0.99536
Dipole moment mu (Debye): 1.5835
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1415.4048
Zero-point vibrational energy (Hartree): 0.227121
Internal energy at 0 K (Hartree): -389.489461
Internal energy at 298.15 K (Hartree): -389.47872
Enthalpy at 298.15 K (Hartree): -389.477776
Free energy at 298.15 K (Hartree): -389.525189
Heat capacity at 298.15 K (cal/mol K): 39.964
Atomization energy at 0 K (kcal/mol): -2288.1099120421
Atomization energy at 298.15 K (kcal/mol): -2303.5886765451
Atomization enthalpy at 298.15 K (kcal/mol): -2317.815560593
Atomization free energy at 298.15 K (kcal/mol): -2121.1617701011