Molecule SMILES: N=C(C#N)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.65703, 1.06266, 0.83943
Dipole moment mu (Debye): 3.4143
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1259.7258
Zero-point vibrational energy (Hartree): 0.099952
Internal energy at 0 K (Hartree): -432.866681
Internal energy at 298.15 K (Hartree): -432.858399
Enthalpy at 298.15 K (Hartree): -432.857455
Free energy at 298.15 K (Hartree): -432.900435
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1452.867822646
Atomization energy at 298.15 K (kcal/mol): -1460.113669069
Atomization enthalpy at 298.15 K (kcal/mol): -1467.817597062
Atomization free energy at 298.15 K (kcal/mol): -1357.296946928