Molecule SMILES: C1CC1n2nc(nn2)N
Rotational constants A, B, C (GHz): 5.6872, 1.02417, 0.93162
Dipole moment mu (Debye): 2.3738
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1247.192
Zero-point vibrational energy (Hartree): 0.126402
Internal energy at 0 K (Hartree): -430.219867
Internal energy at 298.15 K (Hartree): -430.212051
Enthalpy at 298.15 K (Hartree): -430.211107
Free energy at 298.15 K (Hartree): -430.253556
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1513.277486567
Atomization energy at 298.15 K (kcal/mol): -1522.592230163
Atomization enthalpy at 298.15 K (kcal/mol): -1531.482150166
Atomization free energy at 298.15 K (kcal/mol): -1403.934670826