Molecule SMILES: CN1CCC(=O)C1=N
Rotational constants A, B, C (GHz): 3.28451, 2.06206, 1.29995
Dipole moment mu (Debye): 4.2183
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 914.6497
Zero-point vibrational energy (Hartree): 0.131346
Internal energy at 0 K (Hartree): -379.958976
Internal energy at 298.15 K (Hartree): -379.95103
Enthalpy at 298.15 K (Hartree): -379.950086
Free energy at 298.15 K (Hartree): -379.991945
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1562.893368179
Atomization energy at 298.15 K (kcal/mol): -1572.127163114
Atomization enthalpy at 298.15 K (kcal/mol): -1581.017710626
Atomization free energy at 298.15 K (kcal/mol): -1456.208680562