Molecule SMILES: CCC1(C)C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.05522, 1.32844, 1.11633
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1314.0362
Zero-point vibrational energy (Hartree): 0.225574
Internal energy at 0 K (Hartree): -389.486125
Internal energy at 298.15 K (Hartree): -389.474554
Enthalpy at 298.15 K (Hartree): -389.47361
Free energy at 298.15 K (Hartree): -389.52196
Heat capacity at 298.15 K (cal/mol K): 43.076
Atomization energy at 0 K (kcal/mol): -2286.0165420181
Atomization energy at 298.15 K (kcal/mol): -2300.9744740511
Atomization enthalpy at 298.15 K (kcal/mol): -2315.201358099
Atomization free energy at 298.15 K (kcal/mol): -2119.13554354