Molecule SMILES: CC1CC2=C(N1)N=CO2
Rotational constants A, B, C (GHz): 3.90676, 1.36343, 1.13528
Dipole moment mu (Debye): 2.3243
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1078.388
Zero-point vibrational energy (Hartree): 0.13907
Internal energy at 0 K (Hartree): -418.027521
Internal energy at 298.15 K (Hartree): -418.020251
Enthalpy at 298.15 K (Hartree): -418.019307
Free energy at 298.15 K (Hartree): -418.059403
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1702.057921636
Atomization energy at 298.15 K (kcal/mol): -1712.605092908
Atomization enthalpy at 298.15 K (kcal/mol): -1722.0880089161
Atomization free energy at 298.15 K (kcal/mol): -1585.564013331