Molecule SMILES: C[NH2+]C[C-]1NC=CC1=O
Rotational constants A, B, C (GHz): 3.494, 0.73047, 0.62378
Dipole moment mu (Debye): 4.1711
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1808.2107
Zero-point vibrational energy (Hartree): 0.156791
Internal energy at 0 K (Hartree): -419.222005
Internal energy at 298.15 K (Hartree): -419.211007
Enthalpy at 298.15 K (Hartree): -419.210063
Free energy at 298.15 K (Hartree): -419.260304
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -1823.7557620781
Atomization energy at 298.15 K (kcal/mol): -1833.7406852861
Atomization enthalpy at 298.15 K (kcal/mol): -1844.409593304
Atomization free energy at 298.15 K (kcal/mol): -1697.9176172541