Molecule SMILES: CNC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 1.98229, 1.51227, 1.33784
Dipole moment mu (Debye): 4.383
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1089.3952
Zero-point vibrational energy (Hartree): 0.134806
Internal energy at 0 K (Hartree): -418.01173
Internal energy at 298.15 K (Hartree): -418.002519
Enthalpy at 298.15 K (Hartree): -418.001575
Free energy at 298.15 K (Hartree): -418.045943
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1692.148927017
Atomization energy at 298.15 K (kcal/mol): -1701.4781033201
Atomization enthalpy at 298.15 K (kcal/mol): -1710.961019328
Atomization free energy at 298.15 K (kcal/mol): -1577.1177421911