Molecule SMILES: O=C1C(CC11CN1)C#C
Rotational constants A, B, C (GHz): 3.58465, 1.13749, 0.97631
Dipole moment mu (Debye): 2.0011
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1206.559
Zero-point vibrational energy (Hartree): 0.122841
Internal energy at 0 K (Hartree): -400.69134
Internal energy at 298.15 K (Hartree): -400.682902
Enthalpy at 298.15 K (Hartree): -400.681957
Free energy at 298.15 K (Hartree): -400.724798
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1640.0481097651
Atomization energy at 298.15 K (kcal/mol): -1648.97442529
Atomization enthalpy at 298.15 K (kcal/mol): -1657.863717784
Atomization free energy at 298.15 K (kcal/mol): -1531.5367434491