Molecule SMILES: NC(=[NH2+])C1OC1C([O-])=O
Rotational constants A, B, C (GHz): 2.70935, 1.62642, 1.3162
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 971.2852
Zero-point vibrational energy (Hartree): 0.11277
Internal energy at 0 K (Hartree): -491.093009
Internal energy at 298.15 K (Hartree): -491.08503
Enthalpy at 298.15 K (Hartree): -491.084086
Free energy at 298.15 K (Hartree): -491.125344
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1470.143145416
Atomization energy at 298.15 K (kcal/mol): -1478.467052301
Atomization enthalpy at 298.15 K (kcal/mol): -1486.7639762991
Atomization free energy at 298.15 K (kcal/mol): -1366.792413116