Molecule SMILES: CCC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.27736, 1.40093, 1.08953
Dipole moment mu (Debye): 5.6848
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1193.0892
Zero-point vibrational energy (Hartree): 0.159746
Internal energy at 0 K (Hartree): -382.040646
Internal energy at 298.15 K (Hartree): -382.031811
Enthalpy at 298.15 K (Hartree): -382.030867
Free energy at 298.15 K (Hartree): -382.074432
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1846.62721011
Atomization energy at 298.15 K (kcal/mol): -1857.9700627941
Atomization enthalpy at 298.15 K (kcal/mol): -1868.638970812
Atomization free energy at 298.15 K (kcal/mol): -1718.213140841