Molecule SMILES: [O-]C(=O)C1C2C[NH2+]C12
Rotational constants A, B, C (GHz): 4.19301, 1.76302, 1.534
Dipole moment mu (Debye): 6.5074
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 834.034
Zero-point vibrational energy (Hartree): 0.120897
Internal energy at 0 K (Hartree): -399.785525
Internal energy at 298.15 K (Hartree): -399.77906
Enthalpy at 298.15 K (Hartree): -399.778116
Free energy at 298.15 K (Hartree): -399.816312
Heat capacity at 298.15 K (cal/mol K): 24.894
Atomization energy at 0 K (kcal/mol): -1466.3222431151
Atomization energy at 298.15 K (kcal/mol): -1475.596826135
Atomization enthalpy at 298.15 K (kcal/mol): -1483.894377642
Atomization free energy at 298.15 K (kcal/mol): -1365.005894993