Molecule SMILES: CC12CC3C1N2C3C#N
Rotational constants A, B, C (GHz): 4.44387, 1.2039, 1.08393
Dipole moment mu (Debye): 4.9961
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1125.128
Zero-point vibrational energy (Hartree): 0.136512
Internal energy at 0 K (Hartree): -380.820391
Internal energy at 298.15 K (Hartree): -380.812782
Enthalpy at 298.15 K (Hartree): -380.811838
Free energy at 298.15 K (Hartree): -380.852329
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1708.757835229
Atomization energy at 298.15 K (kcal/mol): -1719.0929084591
Atomization enthalpy at 298.15 K (kcal/mol): -1728.575824467
Atomization free energy at 298.15 K (kcal/mol): -1592.5550911001