Molecule SMILES: CC12CN3C1CC23C#C
Rotational constants A, B, C (GHz): 2.51733, 1.58076, 1.4453
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1021.293
Zero-point vibrational energy (Hartree): 0.146358
Internal energy at 0 K (Hartree): -364.687944
Internal energy at 298.15 K (Hartree): -364.679881
Enthalpy at 298.15 K (Hartree): -364.678937
Free energy at 298.15 K (Hartree): -364.720109
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1774.25032205
Atomization energy at 298.15 K (kcal/mol): -1785.1896864471
Atomization enthalpy at 298.15 K (kcal/mol): -1795.26559846
Atomization free energy at 298.15 K (kcal/mol): -1651.812648497