Molecule SMILES: NC(=O)C1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.1575, 1.23823, 1.19137
Dipole moment mu (Debye): 3.3141
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1070.1117
Zero-point vibrational energy (Hartree): 0.137065
Internal energy at 0 K (Hartree): -417.967083
Internal energy at 298.15 K (Hartree): -417.959243
Enthalpy at 298.15 K (Hartree): -417.958299
Free energy at 298.15 K (Hartree): -418.000244
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1664.132532694
Atomization energy at 298.15 K (kcal/mol): -1674.322023836
Atomization enthalpy at 298.15 K (kcal/mol): -1683.804939844
Atomization free energy at 298.15 K (kcal/mol): -1548.4412084