Molecule SMILES: CC1CC2=C(N1)C=CO2
Rotational constants A, B, C (GHz): 3.83113, 1.33879, 1.1165
Dipole moment mu (Debye): 1.4411
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1110.3187
Zero-point vibrational energy (Hartree): 0.150415
Internal energy at 0 K (Hartree): -401.96743
Internal energy at 298.15 K (Hartree): -401.959983
Enthalpy at 298.15 K (Hartree): -401.959038
Free energy at 298.15 K (Hartree): -401.999386
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1812.954449661
Atomization energy at 298.15 K (kcal/mol): -1824.2797320931
Atomization enthalpy at 298.15 K (kcal/mol): -1834.355016597
Atomization free energy at 298.15 K (kcal/mol): -1690.1296030551