Molecule SMILES: COCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.7946, 1.53915, 1.16
Dipole moment mu (Debye): 2.9135
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1110.9063
Zero-point vibrational energy (Hartree): 0.175926
Internal energy at 0 K (Hartree): -386.112462
Internal energy at 298.15 K (Hartree): -386.103292
Enthalpy at 298.15 K (Hartree): -386.102348
Free energy at 298.15 K (Hartree): -386.146406
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1819.3970845641
Atomization energy at 298.15 K (kcal/mol): -1831.4176469681
Atomization enthalpy at 298.15 K (kcal/mol): -1842.6801785
Atomization free energy at 298.15 K (kcal/mol): -1686.942484844