Molecule SMILES: CC1C2CC3OCC3N12
Rotational constants A, B, C (GHz): 2.50699, 1.81555, 1.5878
Dipole moment mu (Debye): 0.5424
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 962.7038
Zero-point vibrational energy (Hartree): 0.173511
Internal energy at 0 K (Hartree): -403.103788
Internal energy at 298.15 K (Hartree): -403.096494
Enthalpy at 298.15 K (Hartree): -403.09555
Free energy at 298.15 K (Hartree): -403.135063
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1898.1777019691
Atomization energy at 298.15 K (kcal/mol): -1911.3760987661
Atomization enthalpy at 298.15 K (kcal/mol): -1922.638002789
Atomization free energy at 298.15 K (kcal/mol): -1761.5545599621