Molecule SMILES: CC1(CCC1)O
Rotational constants A, B, C (GHz): 5.17369, 3.14505, 2.90044
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 56.29
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 562.0396
Zero-point vibrational energy (Hartree): 0.142376
Internal energy at 0 K (Hartree): -271.627826
Internal energy at 298.15 K (Hartree): -271.621262
Enthalpy at 298.15 K (Hartree): -271.620317
Free energy at 298.15 K (Hartree): -271.657345
Heat capacity at 298.15 K (cal/mol K): 25.093
Atomization energy at 0 K (kcal/mol): -1459.998207413
Atomization energy at 298.15 K (kcal/mol): -1470.099219786
Atomization enthalpy at 298.15 K (kcal/mol): -1478.990394807
Atomization free energy at 298.15 K (kcal/mol): -1356.648102622