Molecule SMILES: Cc1[nH]c2c(n1)CCO2
Rotational constants A, B, C (GHz): 4.70871, 1.2318, 0.99523
Dipole moment mu (Debye): 2.188
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1176.8026
Zero-point vibrational energy (Hartree): 0.138112
Internal energy at 0 K (Hartree): -418.039209
Internal energy at 298.15 K (Hartree): -418.031204
Enthalpy at 298.15 K (Hartree): -418.03026
Free energy at 298.15 K (Hartree): -418.07223
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1709.392246828
Atomization energy at 298.15 K (kcal/mol): -1719.478198985
Atomization enthalpy at 298.15 K (kcal/mol): -1728.961114993
Atomization free energy at 298.15 K (kcal/mol): -1593.613071274