Molecule SMILES: CC12CN3C1CC=CC23
Rotational constants A, B, C (GHz): 2.66103, 1.70861, 1.59674
Dipole moment mu (Debye): 1.8705
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 980.6595
Zero-point vibrational energy (Hartree): 0.173211
Internal energy at 0 K (Hartree): -365.958839
Internal energy at 298.15 K (Hartree): -365.951513
Enthalpy at 298.15 K (Hartree): -365.950569
Free energy at 298.15 K (Hartree): -365.990092
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1943.896752691
Atomization energy at 298.15 K (kcal/mol): -1957.075696709
Atomization enthalpy at 298.15 K (kcal/mol): -1968.337600732
Atomization free energy at 298.15 K (kcal/mol): -1807.515829158