Molecule SMILES: CCC(CC)(C1CC1)O
Rotational constants A, B, C (GHz): 1.92568, 1.38936, 0.99231
Dipole moment mu (Debye): 1.4109
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1366.5516
Zero-point vibrational energy (Hartree): 0.226887
Internal energy at 0 K (Hartree): -389.486387
Internal energy at 298.15 K (Hartree): -389.475448
Enthalpy at 298.15 K (Hartree): -389.474504
Free energy at 298.15 K (Hartree): -389.521919
Heat capacity at 298.15 K (cal/mol K): 41.406
Atomization energy at 0 K (kcal/mol): -2286.180949376
Atomization energy at 298.15 K (kcal/mol): -2301.535467097
Atomization enthalpy at 298.15 K (kcal/mol): -2315.762351145
Atomization free energy at 298.15 K (kcal/mol): -2119.109815671