Molecule SMILES: CC1(Cc2n1ncn2)C
Rotational constants A, B, C (GHz): 3.37012, 1.40129, 1.27129
Dipole moment mu (Debye): 4.0321
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1060.9038
Zero-point vibrational energy (Hartree): 0.148895
Internal energy at 0 K (Hartree): -398.12998
Internal energy at 298.15 K (Hartree): -398.121932
Enthalpy at 298.15 K (Hartree): -398.120988
Free energy at 298.15 K (Hartree): -398.162709
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1754.080927772
Atomization energy at 298.15 K (kcal/mol): -1765.0284497861
Atomization enthalpy at 298.15 K (kcal/mol): -1775.104361799
Atomization free energy at 298.15 K (kcal/mol): -1631.3809554571