Molecule SMILES: c1c[nH]c2c1COCC2
Rotational constants A, B, C (GHz): 3.49633, 1.51011, 1.09395
Dipole moment mu (Debye): 2.6127
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1079.6874
Zero-point vibrational energy (Hartree): 0.151675
Internal energy at 0 K (Hartree): -401.99103
Internal energy at 298.15 K (Hartree): -401.983879
Enthalpy at 298.15 K (Hartree): -401.982935
Free energy at 298.15 K (Hartree): -402.022458
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1827.7636620611
Atomization energy at 298.15 K (kcal/mol): -1839.2746871571
Atomization enthalpy at 298.15 K (kcal/mol): -1849.35059917
Atomization free energy at 298.15 K (kcal/mol): -1704.607490703