Molecule SMILES: C1CC1(CCCO)O
Rotational constants A, B, C (GHz): 4.89398, 0.86253, 0.8251
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1433.2885
Zero-point vibrational energy (Hartree): 0.175151
Internal energy at 0 K (Hartree): -386.118906
Internal energy at 298.15 K (Hartree): -386.10943
Enthalpy at 298.15 K (Hartree): -386.108486
Free energy at 298.15 K (Hartree): -386.153483
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1823.44075256
Atomization energy at 298.15 K (kcal/mol): -1835.26929721
Atomization enthalpy at 298.15 K (kcal/mol): -1846.531828742
Atomization free energy at 298.15 K (kcal/mol): -1691.383366037