Molecule SMILES: c1c2c(n[nH]1)COCC2
Rotational constants A, B, C (GHz): 3.54588, 1.52829, 1.10877
Dipole moment mu (Debye): 2.9438
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1051.2103
Zero-point vibrational energy (Hartree): 0.140444
Internal energy at 0 K (Hartree): -418.033227
Internal energy at 298.15 K (Hartree): -418.026343
Enthalpy at 298.15 K (Hartree): -418.025399
Free energy at 298.15 K (Hartree): -418.064478
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1705.63848799
Atomization energy at 298.15 K (kcal/mol): -1716.427877736
Atomization enthalpy at 298.15 K (kcal/mol): -1725.910793744
Atomization free energy at 298.15 K (kcal/mol): -1588.7486215061