Molecule SMILES: [O-]C(=O)CC1C2C[NH+]1C2
Rotational constants A, B, C (GHz): 4.24248, 1.0468, 0.97071
Dipole moment mu (Debye): 6.1995
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1229.407
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -439.04087
Internal energy at 298.15 K (Hartree): -439.033393
Enthalpy at 298.15 K (Hartree): -439.032448
Free energy at 298.15 K (Hartree): -439.073476
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1722.3628578581
Atomization energy at 298.15 K (kcal/mol): -1733.668687511
Atomization enthalpy at 298.15 K (kcal/mol): -1743.743972015
Atomization free energy at 298.15 K (kcal/mol): -1599.6898684301