Molecule SMILES: O=CC1C(C#C)C2CN12
Rotational constants A, B, C (GHz): 2.12031, 1.83036, 1.19289
Dipole moment mu (Debye): 2.0601
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1040.5555
Zero-point vibrational energy (Hartree): 0.122308
Internal energy at 0 K (Hartree): -400.663382
Internal energy at 298.15 K (Hartree): -400.655083
Enthalpy at 298.15 K (Hartree): -400.654139
Free energy at 298.15 K (Hartree): -400.696691
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1622.5042131431
Atomization energy at 298.15 K (kcal/mol): -1631.517752419
Atomization enthalpy at 298.15 K (kcal/mol): -1640.407672422
Atomization free energy at 298.15 K (kcal/mol): -1513.8993479861