Molecule SMILES: CC(C)C1CCCCO1
Rotational constants A, B, C (GHz): 2.90551, 1.08169, 0.9584
Dipole moment mu (Debye): 1.1962
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1404.7779
Zero-point vibrational energy (Hartree): 0.230098
Internal energy at 0 K (Hartree): -389.517452
Internal energy at 298.15 K (Hartree): -389.507801
Enthalpy at 298.15 K (Hartree): -389.506857
Free energy at 298.15 K (Hartree): -389.551626
Heat capacity at 298.15 K (cal/mol K): 37.459
Atomization energy at 0 K (kcal/mol): -2305.6745164611
Atomization energy at 298.15 K (kcal/mol): -2321.8372657741
Atomization enthalpy at 298.15 K (kcal/mol): -2336.064149822
Atomization free energy at 298.15 K (kcal/mol): -2137.7512255341