Molecule SMILES: OC12CN3C1C(C#C)C23
Rotational constants A, B, C (GHz): 3.41426, 1.48502, 1.18524
Dipole moment mu (Debye): 1.8225
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1027.3454
Zero-point vibrational energy (Hartree): 0.122952
Internal energy at 0 K (Hartree): -400.610395
Internal energy at 298.15 K (Hartree): -400.60271
Enthalpy at 298.15 K (Hartree): -400.601766
Free energy at 298.15 K (Hartree): -400.642333
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1589.25439376
Atomization energy at 298.15 K (kcal/mol): -1598.653223562
Atomization enthalpy at 298.15 K (kcal/mol): -1607.543143565
Atomization free energy at 298.15 K (kcal/mol): -1479.789213764