Molecule SMILES: CC1C2CC1(C)N=CO2
Rotational constants A, B, C (GHz): 2.4583, 1.8521, 1.36357
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1020.3353
Zero-point vibrational energy (Hartree): 0.171977
Internal energy at 0 K (Hartree): -403.154451
Internal energy at 298.15 K (Hartree): -403.146451
Enthalpy at 298.15 K (Hartree): -403.145507
Free energy at 298.15 K (Hartree): -403.186244
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1929.9691904361
Atomization energy at 298.15 K (kcal/mol): -1942.7245658791
Atomization enthalpy at 298.15 K (kcal/mol): -1953.986469902
Atomization free energy at 298.15 K (kcal/mol): -1793.6710980911