Molecule SMILES: CCCC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.27309, 1.00613, 0.94956
Dipole moment mu (Debye): 1.2619
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1483.5619
Zero-point vibrational energy (Hartree): 0.22725
Internal energy at 0 K (Hartree): -389.489725
Internal energy at 298.15 K (Hartree): -389.478911
Enthalpy at 298.15 K (Hartree): -389.477967
Free energy at 298.15 K (Hartree): -389.525429
Heat capacity at 298.15 K (cal/mol K): 40.53
Atomization energy at 0 K (kcal/mol): -2288.2755744181
Atomization energy at 298.15 K (kcal/mol): -2303.7085307641
Atomization enthalpy at 298.15 K (kcal/mol): -2317.935414812
Atomization free energy at 298.15 K (kcal/mol): -2121.312372261