Molecule SMILES: OC12CN(C1)C2CC#C
Rotational constants A, B, C (GHz): 3.08823, 1.17459, 1.0044
Dipole moment mu (Debye): 1.9401
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1218.2977
Zero-point vibrational energy (Hartree): 0.146549
Internal energy at 0 K (Hartree): -401.830824
Internal energy at 298.15 K (Hartree): -401.822279
Enthalpy at 298.15 K (Hartree): -401.821335
Free energy at 298.15 K (Hartree): -401.86432
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1727.232955207
Atomization energy at 298.15 K (kcal/mol): -1737.869232757
Atomization enthalpy at 298.15 K (kcal/mol): -1747.94514477
Atomization free energy at 298.15 K (kcal/mol): -1605.3744724611