Molecule SMILES: CN1C2C3CC2(C=O)C13
Rotational constants A, B, C (GHz): 2.26122, 1.97126, 1.23977
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1026.5769
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -401.851612
Internal energy at 298.15 K (Hartree): -401.843572
Enthalpy at 298.15 K (Hartree): -401.842628
Free energy at 298.15 K (Hartree): -401.884648
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1740.277612299
Atomization energy at 298.15 K (kcal/mol): -1751.2307818941
Atomization enthalpy at 298.15 K (kcal/mol): -1761.306693907
Atomization free energy at 298.15 K (kcal/mol): -1618.1304754131