Molecule SMILES: CC(CCCO)C1CC1
Rotational constants A, B, C (GHz): 3.66761, 0.61073, 0.55172
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 2067.5665
Zero-point vibrational energy (Hartree): 0.227346
Internal energy at 0 K (Hartree): -389.479415
Internal energy at 298.15 K (Hartree): -389.46827
Enthalpy at 298.15 K (Hartree): -389.467326
Free energy at 298.15 K (Hartree): -389.516674
Heat capacity at 298.15 K (cal/mol K): 40.317
Atomization energy at 0 K (kcal/mol): -2281.8059566281
Atomization energy at 298.15 K (kcal/mol): -2297.0312074951
Atomization enthalpy at 298.15 K (kcal/mol): -2311.258091543
Atomization free energy at 298.15 K (kcal/mol): -2115.8185309661