Molecule SMILES: CC1CCC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.29507, 1.59899, 1.06163
Dipole moment mu (Debye): 5.4234
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1164.5217
Zero-point vibrational energy (Hartree): 0.160233
Internal energy at 0 K (Hartree): -419.257666
Internal energy at 298.15 K (Hartree): -419.248852
Enthalpy at 298.15 K (Hartree): -419.247908
Free energy at 298.15 K (Hartree): -419.291476
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1846.133360527
Atomization energy at 298.15 K (kcal/mol): -1857.4887633911
Atomization enthalpy at 298.15 K (kcal/mol): -1868.157671409
Atomization free energy at 298.15 K (kcal/mol): -1717.4783278021