Molecule SMILES: CC1C2C3CC(O)C3N12
Rotational constants A, B, C (GHz): 2.3431, 1.78997, 1.41265
Dipole moment mu (Debye): 2.8172
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1016.4694
Zero-point vibrational energy (Hartree): 0.171371
Internal energy at 0 K (Hartree): -403.05537
Internal energy at 298.15 K (Hartree): -403.047141
Enthalpy at 298.15 K (Hartree): -403.046197
Free energy at 298.15 K (Hartree): -403.087772
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1867.794971207
Atomization energy at 298.15 K (kcal/mol): -1880.4066470891
Atomization enthalpy at 298.15 K (kcal/mol): -1891.668551112
Atomization free energy at 298.15 K (kcal/mol): -1731.879031843