Molecule SMILES: CCC1(C)CCC1(C)O
Rotational constants A, B, C (GHz): 2.27419, 1.23542, 1.19612
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1281.2619
Zero-point vibrational energy (Hartree): 0.226657
Internal energy at 0 K (Hartree): -389.493681
Internal energy at 298.15 K (Hartree): -389.483026
Enthalpy at 298.15 K (Hartree): -389.482081
Free energy at 298.15 K (Hartree): -389.528264
Heat capacity at 298.15 K (cal/mol K): 41.495
Atomization energy at 0 K (kcal/mol): -2290.758000022
Atomization energy at 298.15 K (kcal/mol): -2306.2907302991
Atomization enthalpy at 298.15 K (kcal/mol): -2320.516986838
Atomization free energy at 298.15 K (kcal/mol): -2123.0913602761