Molecule SMILES: OC1CC2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.20973, 2.0456, 1.46923
Dipole moment mu (Debye): 5.0483
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 948.6172
Zero-point vibrational energy (Hartree): 0.150662
Internal energy at 0 K (Hartree): -439.129309
Internal energy at 298.15 K (Hartree): -439.121983
Enthalpy at 298.15 K (Hartree): -439.121038
Free energy at 298.15 K (Hartree): -439.16081
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1777.8591263091
Atomization energy at 298.15 K (kcal/mol): -1789.259709821
Atomization enthalpy at 298.15 K (kcal/mol): -1799.334994325
Atomization free energy at 298.15 K (kcal/mol): -1654.4927394361