Molecule SMILES: c1c[nH]c(c1NC=O)O
Rotational constants A, B, C (GHz): 3.13666, 1.25352, 0.89861
Dipole moment mu (Debye): 4.9466
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1203.2727
Zero-point vibrational energy (Hartree): 0.113507
Internal energy at 0 K (Hartree): -453.995085
Internal energy at 298.15 K (Hartree): -453.986759
Enthalpy at 298.15 K (Hartree): -453.985815
Free energy at 298.15 K (Hartree): -454.028313
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1545.3708068631
Atomization energy at 298.15 K (kcal/mol): -1553.477595634
Atomization enthalpy at 298.15 K (kcal/mol): -1561.774519632
Atomization free energy at 298.15 K (kcal/mol): -1442.8364637721