Molecule SMILES: CC1N2CC3(O)C2C13C
Rotational constants A, B, C (GHz): 2.35228, 1.75789, 1.35267
Dipole moment mu (Debye): 2.3715
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1047.0095
Zero-point vibrational energy (Hartree): 0.169983
Internal energy at 0 K (Hartree): -403.074189
Internal energy at 298.15 K (Hartree): -403.065513
Enthalpy at 298.15 K (Hartree): -403.064568
Free energy at 298.15 K (Hartree): -403.106733
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1879.604063078
Atomization energy at 298.15 K (kcal/mol): -1891.9352424371
Atomization enthalpy at 298.15 K (kcal/mol): -1903.196518951
Atomization free energy at 298.15 K (kcal/mol): -1743.777229992