Molecule SMILES: CC1CC2=C(C1)N=CO2
Rotational constants A, B, C (GHz): 4.41142, 1.22138, 0.9963
Dipole moment mu (Debye): 1.945
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1182.609
Zero-point vibrational energy (Hartree): 0.15052
Internal energy at 0 K (Hartree): -401.990105
Internal energy at 298.15 K (Hartree): -401.982723
Enthalpy at 298.15 K (Hartree): -401.981779
Free energy at 298.15 K (Hartree): -402.02209
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1827.1832162361
Atomization energy at 298.15 K (kcal/mol): -1838.5492867531
Atomization enthalpy at 298.15 K (kcal/mol): -1848.625198766
Atomization free energy at 298.15 K (kcal/mol): -1704.3765673911