Molecule SMILES: N=CN1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.44891, 1.53459, 1.0281
Dipole moment mu (Debye): 5.3237
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1152.0022
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -418.009221
Internal energy at 298.15 K (Hartree): -418.000887
Enthalpy at 298.15 K (Hartree): -417.999943
Free energy at 298.15 K (Hartree): -418.042447
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1690.574506936
Atomization energy at 298.15 K (kcal/mol): -1700.454008632
Atomization enthalpy at 298.15 K (kcal/mol): -1709.93692464
Atomization free energy at 298.15 K (kcal/mol): -1574.923970727