Molecule SMILES: CC(C)C1CCCO1
Rotational constants A, B, C (GHz): 3.69832, 1.37542, 1.29609
Dipole moment mu (Debye): 1.4708
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1095.0834
Zero-point vibrational energy (Hartree): 0.200641
Internal energy at 0 K (Hartree): -350.224024
Internal energy at 298.15 K (Hartree): -350.215052
Enthalpy at 298.15 K (Hartree): -350.214107
Free energy at 298.15 K (Hartree): -350.25822
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -2025.736476471
Atomization energy at 298.15 K (kcal/mol): -2039.6590186541
Atomization enthalpy at 298.15 K (kcal/mol): -2052.106914687
Atomization free energy at 298.15 K (kcal/mol): -1880.3250709191