Molecule SMILES: CC12CC1(O)CN=CO2
Rotational constants A, B, C (GHz): 2.42206, 1.86568, 1.28978
Dipole moment mu (Debye): 2.101
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1008.6151
Zero-point vibrational energy (Hartree): 0.147238
Internal energy at 0 K (Hartree): -439.082284
Internal energy at 298.15 K (Hartree): -439.073948
Enthalpy at 298.15 K (Hartree): -439.073003
Free energy at 298.15 K (Hartree): -439.114701
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1748.3505155841
Atomization energy at 298.15 K (kcal/mol): -1759.117315006
Atomization enthalpy at 298.15 K (kcal/mol): -1769.1925995101
Atomization free energy at 298.15 K (kcal/mol): -1625.5589269551