Molecule SMILES: CC1CC(CCCO)C1
Rotational constants A, B, C (GHz): 5.07986, 0.54206, 0.52139
Dipole moment mu (Debye): 1.2408
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 2202.1562
Zero-point vibrational energy (Hartree): 0.228066
Internal energy at 0 K (Hartree): -389.485577
Internal energy at 298.15 K (Hartree): -389.474838
Enthalpy at 298.15 K (Hartree): -389.473893
Free energy at 298.15 K (Hartree): -389.522268
Heat capacity at 298.15 K (cal/mol K): 39.251
Atomization energy at 0 K (kcal/mol): -2285.672667086
Atomization energy at 298.15 K (kcal/mol): -2301.1526866071
Atomization enthalpy at 298.15 K (kcal/mol): -2315.378943146
Atomization free energy at 298.15 K (kcal/mol): -2119.3288163121