Molecule SMILES: CC12C3CN1C2(C3)C#N
Rotational constants A, B, C (GHz): 2.75348, 1.56673, 1.29963
Dipole moment mu (Debye): 5.2775
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1025.4617
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -380.826822
Internal energy at 298.15 K (Hartree): -380.819136
Enthalpy at 298.15 K (Hartree): -380.818192
Free energy at 298.15 K (Hartree): -380.858827
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1712.793345608
Atomization energy at 298.15 K (kcal/mol): -1723.0801006451
Atomization enthalpy at 298.15 K (kcal/mol): -1732.563016653
Atomization free energy at 298.15 K (kcal/mol): -1596.6326445821