Molecule SMILES: CC12CN3C1C2C3C#C
Rotational constants A, B, C (GHz): 4.6807, 1.16351, 1.05943
Dipole moment mu (Debye): 2.1535
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1168.2174
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -364.699689
Internal energy at 298.15 K (Hartree): -364.691721
Enthalpy at 298.15 K (Hartree): -364.690777
Free energy at 298.15 K (Hartree): -364.731801
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1781.620415255
Atomization energy at 298.15 K (kcal/mol): -1792.619393007
Atomization enthalpy at 298.15 K (kcal/mol): -1802.69530502
Atomization free energy at 298.15 K (kcal/mol): -1659.149483725