Molecule SMILES: C1CC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.86404, 2.26981, 1.99352
Dipole moment mu (Debye): 1.7799
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 752.8666
Zero-point vibrational energy (Hartree): 0.144841
Internal energy at 0 K (Hartree): -326.676756
Internal energy at 298.15 K (Hartree): -326.670632
Enthalpy at 298.15 K (Hartree): -326.669688
Free energy at 298.15 K (Hartree): -326.706482
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1671.077802306
Atomization energy at 298.15 K (kcal/mol): -1682.344726401
Atomization enthalpy at 298.15 K (kcal/mol): -1691.828269918
Atomization free energy at 298.15 K (kcal/mol): -1556.236752707