Molecule SMILES: CC1C2CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.25869, 1.98714, 1.46035
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 988.0799
Zero-point vibrational energy (Hartree): 0.17124
Internal energy at 0 K (Hartree): -403.085667
Internal energy at 298.15 K (Hartree): -403.077581
Enthalpy at 298.15 K (Hartree): -403.076637
Free energy at 298.15 K (Hartree): -403.117813
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1886.80661138
Atomization energy at 298.15 K (kcal/mol): -1899.5080210491
Atomization enthalpy at 298.15 K (kcal/mol): -1910.769925072
Atomization free energy at 298.15 K (kcal/mol): -1750.730029712