Molecule SMILES: CC12CC(=CC1N2)C#N
Rotational constants A, B, C (GHz): 4.20603, 1.07694, 0.94881
Dipole moment mu (Debye): 3.2601
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1232.2516
Zero-point vibrational energy (Hartree): 0.137198
Internal energy at 0 K (Hartree): -380.882144
Internal energy at 298.15 K (Hartree): -380.874204
Enthalpy at 298.15 K (Hartree): -380.87326
Free energy at 298.15 K (Hartree): -380.914493
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1747.508398506
Atomization energy at 298.15 K (kcal/mol): -1757.6357662571
Atomization enthalpy at 298.15 K (kcal/mol): -1767.118682265
Atomization free energy at 298.15 K (kcal/mol): -1631.5635605761