Molecule SMILES: c1c2c([nH]n1)nco2
Rotational constants A, B, C (GHz): 5.66967, 2.27996, 1.62606
Dipole moment mu (Debye): 0.931
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 693.0054
Zero-point vibrational energy (Hartree): 0.076712
Internal energy at 0 K (Hartree): -393.592389
Internal energy at 298.15 K (Hartree): -393.587279
Enthalpy at 298.15 K (Hartree): -393.586335
Free energy at 298.15 K (Hartree): -393.621501
Heat capacity at 298.15 K (cal/mol K): 19.719
Atomization energy at 0 K (kcal/mol): -1184.93779488
Atomization energy at 298.15 K (kcal/mol): -1191.50781411
Atomization enthalpy at 298.15 K (kcal/mol): -1197.433381597
Atomization free energy at 298.15 K (kcal/mol): -1108.952102561