Molecule SMILES: CC1=NC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.67214, 1.44726, 1.38873
Dipole moment mu (Debye): 0.9415
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1014.2092
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -401.918644
Internal energy at 298.15 K (Hartree): -401.911162
Enthalpy at 298.15 K (Hartree): -401.910218
Free energy at 298.15 K (Hartree): -401.950252
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1782.340795587
Atomization energy at 298.15 K (kcal/mol): -1793.644115204
Atomization enthalpy at 298.15 K (kcal/mol): -1803.720027217
Atomization free energy at 298.15 K (kcal/mol): -1659.297575849