Molecule SMILES: CCC(C)(CC)C1CO1
Rotational constants A, B, C (GHz): 1.85146, 1.32781, 1.1475
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1316.1143
Zero-point vibrational energy (Hartree): 0.226889
Internal energy at 0 K (Hartree): -389.477368
Internal energy at 298.15 K (Hartree): -389.466533
Enthalpy at 298.15 K (Hartree): -389.465589
Free energy at 298.15 K (Hartree): -389.512669
Heat capacity at 298.15 K (cal/mol K): 40.714
Atomization energy at 0 K (kcal/mol): -2280.5214457051
Atomization energy at 298.15 K (kcal/mol): -2295.9412243621
Atomization enthalpy at 298.15 K (kcal/mol): -2310.16810841
Atomization free energy at 298.15 K (kcal/mol): -2113.3053574211