Molecule SMILES: CCCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.56081, 0.72186, 0.70093
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1744.4338
Zero-point vibrational energy (Hartree): 0.20492
Internal energy at 0 K (Hartree): -388.235583
Internal energy at 298.15 K (Hartree): -388.226138
Enthalpy at 298.15 K (Hartree): -388.225194
Free energy at 298.15 K (Hartree): -388.270671
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -2129.1418020541
Atomization energy at 298.15 K (kcal/mol): -2143.6567127331
Atomization enthalpy at 298.15 K (kcal/mol): -2156.697604771
Atomization free energy at 298.15 K (kcal/mol): -1975.1630161251