Molecule SMILES: CC12C3N1CC2C31CN1
Rotational constants A, B, C (GHz): 3.26794, 1.50366, 1.29674
Dipole moment mu (Debye): 1.8651
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1045.1642
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -381.977561
Internal energy at 298.15 K (Hartree): -381.969978
Enthalpy at 298.15 K (Hartree): -381.969034
Free energy at 298.15 K (Hartree): -382.009241
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1807.040804845
Atomization energy at 298.15 K (kcal/mol): -1819.1692987971
Atomization enthalpy at 298.15 K (kcal/mol): -1829.838206815
Atomization free energy at 298.15 K (kcal/mol): -1677.305201622