Molecule SMILES: CC12CN3C(CC13)C=C2
Rotational constants A, B, C (GHz): 2.83907, 1.83751, 1.65712
Dipole moment mu (Debye): 1.4282
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 937.9794
Zero-point vibrational energy (Hartree): 0.17325
Internal energy at 0 K (Hartree): -365.967378
Internal energy at 298.15 K (Hartree): -365.960377
Enthalpy at 298.15 K (Hartree): -365.959433
Free energy at 298.15 K (Hartree): -365.998069
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1949.255052042
Atomization energy at 298.15 K (kcal/mol): -1962.637936485
Atomization enthalpy at 298.15 K (kcal/mol): -1973.899840508
Atomization free energy at 298.15 K (kcal/mol): -1812.521468451