Molecule SMILES: CCn1cc(oc1=O)O
Rotational constants A, B, C (GHz): 2.87655, 1.26595, 0.93664
Dipole moment mu (Debye): 3.0477
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1225.5782
Zero-point vibrational energy (Hartree): 0.123302
Internal energy at 0 K (Hartree): -475.077111
Internal energy at 298.15 K (Hartree): -475.068134
Enthalpy at 298.15 K (Hartree): -475.06719
Free energy at 298.15 K (Hartree): -475.111658
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1608.7711786781
Atomization energy at 298.15 K (kcal/mol): -1617.358011834
Atomization enthalpy at 298.15 K (kcal/mol): -1626.247931837
Atomization free energy at 298.15 K (kcal/mol): -1500.431122319