Molecule SMILES: CC12CC3(C)CN1C23C
Rotational constants A, B, C (GHz): 2.44646, 1.58043, 1.36266
Dipole moment mu (Debye): 1.7237
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1111.8848
Zero-point vibrational energy (Hartree): 0.192964
Internal energy at 0 K (Hartree): -367.172153
Internal energy at 298.15 K (Hartree): -367.16293
Enthalpy at 298.15 K (Hartree): -367.161986
Free energy at 298.15 K (Hartree): -367.205192
Heat capacity at 298.15 K (cal/mol K): 35.891
Atomization energy at 0 K (kcal/mol): -2077.410587603
Atomization energy at 298.15 K (kcal/mol): -2091.1762525361
Atomization enthalpy at 298.15 K (kcal/mol): -2103.624148569
Atomization free energy at 298.15 K (kcal/mol): -1928.7794333721