Molecule SMILES: CC12CC1C1=CN=CN21
Rotational constants A, B, C (GHz): 3.77814, 1.51822, 1.24673
Dipole moment mu (Debye): 4.285
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1014.5812
Zero-point vibrational energy (Hartree): 0.138017
Internal energy at 0 K (Hartree): -380.845458
Internal energy at 298.15 K (Hartree): -380.838294
Enthalpy at 298.15 K (Hartree): -380.83735
Free energy at 298.15 K (Hartree): -380.876912
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1724.4876033321
Atomization energy at 298.15 K (kcal/mol): -1735.1019180671
Atomization enthalpy at 298.15 K (kcal/mol): -1744.584834075
Atomization free energy at 298.15 K (kcal/mol): -1607.9811448471