Molecule SMILES: CN1C2C3CC3C(=O)C12
Rotational constants A, B, C (GHz): 2.21557, 1.89652, 1.45118
Dipole moment mu (Debye): 3.0125
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 981.08
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -401.91047
Internal energy at 298.15 K (Hartree): -401.902861
Enthalpy at 298.15 K (Hartree): -401.901917
Free energy at 298.15 K (Hartree): -401.942419
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1777.211537021
Atomization energy at 298.15 K (kcal/mol): -1788.435162995
Atomization enthalpy at 298.15 K (kcal/mol): -1798.511075008
Atomization free energy at 298.15 K (kcal/mol): -1654.382297852