Molecule SMILES: CC1(CC1)c2nc[nH]n2
Rotational constants A, B, C (GHz): 3.59509, 1.31869, 1.05108
Dipole moment mu (Debye): 2.3615
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1148.8201
Zero-point vibrational energy (Hartree): 0.149739
Internal energy at 0 K (Hartree): -398.150449
Internal energy at 298.15 K (Hartree): -398.14243
Enthalpy at 298.15 K (Hartree): -398.141485
Free energy at 298.15 K (Hartree): -398.183629
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1766.925409493
Atomization energy at 298.15 K (kcal/mol): -1777.891129268
Atomization enthalpy at 298.15 K (kcal/mol): -1787.966413772
Atomization free energy at 298.15 K (kcal/mol): -1644.5084437371