Molecule SMILES: CC12CC(C)(C1)N=CO2
Rotational constants A, B, C (GHz): 2.86477, 1.68016, 1.28481
Dipole moment mu (Debye): 2.0141
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1049.6959
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -403.164159
Internal energy at 298.15 K (Hartree): -403.156121
Enthalpy at 298.15 K (Hartree): -403.155177
Free energy at 298.15 K (Hartree): -403.19589
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1936.0610478081
Atomization energy at 298.15 K (kcal/mol): -1948.7925779091
Atomization enthalpy at 298.15 K (kcal/mol): -1960.054481932
Atomization free energy at 298.15 K (kcal/mol): -1799.7240499051