Molecule SMILES: c1c(c([nH]n1)N)OC=O
Rotational constants A, B, C (GHz): 3.34118, 1.13273, 0.8753
Dipole moment mu (Debye): 3.9854
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1229.8743
Zero-point vibrational energy (Hartree): 0.101898
Internal energy at 0 K (Hartree): -470.029742
Internal energy at 298.15 K (Hartree): -470.021484
Enthalpy at 298.15 K (Hartree): -470.020539
Free energy at 298.15 K (Hartree): -470.063426
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1418.514214932
Atomization energy at 298.15 K (kcal/mol): -1425.774494062
Atomization enthalpy at 298.15 K (kcal/mol): -1433.477794546
Atomization free energy at 298.15 K (kcal/mol): -1322.643389912