Molecule SMILES: CC1(C)CCCC1(C)O
Rotational constants A, B, C (GHz): 1.77204, 1.76982, 1.41612
Dipole moment mu (Debye): 1.3265
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1151.5225
Zero-point vibrational energy (Hartree): 0.228045
Internal energy at 0 K (Hartree): -389.516478
Internal energy at 298.15 K (Hartree): -389.506236
Enthalpy at 298.15 K (Hartree): -389.505291
Free energy at 298.15 K (Hartree): -389.550517
Heat capacity at 298.15 K (cal/mol K): 40.57
Atomization energy at 0 K (kcal/mol): -2305.0633226951
Atomization energy at 298.15 K (kcal/mol): -2320.8552141891
Atomization enthalpy at 298.15 K (kcal/mol): -2335.081470728
Atomization free energy at 298.15 K (kcal/mol): -2137.0553180531