Molecule SMILES: c1c2c(c[nH]1)COCC2
Rotational constants A, B, C (GHz): 3.51696, 1.48596, 1.08349
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1086.0736
Zero-point vibrational energy (Hartree): 0.151692
Internal energy at 0 K (Hartree): -401.989094
Internal energy at 298.15 K (Hartree): -401.981947
Enthalpy at 298.15 K (Hartree): -401.981003
Free energy at 298.15 K (Hartree): -402.02052
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1826.5488046371
Atomization energy at 298.15 K (kcal/mol): -1838.0623397691
Atomization enthalpy at 298.15 K (kcal/mol): -1848.138251782
Atomization free energy at 298.15 K (kcal/mol): -1703.391378261