Molecule SMILES: O=C(C#C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.96437, 1.12692, 0.99372
Dipole moment mu (Debye): 5.9748
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1197.2197
Zero-point vibrational energy (Hartree): 0.099085
Internal energy at 0 K (Hartree): -399.5249
Internal energy at 298.15 K (Hartree): -399.51629
Enthalpy at 298.15 K (Hartree): -399.515345
Free energy at 298.15 K (Hartree): -399.559021
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1535.9481317191
Atomization energy at 298.15 K (kcal/mol): -1542.9894102081
Atomization enthalpy at 298.15 K (kcal/mol): -1550.692710692
Atomization free energy at 298.15 K (kcal/mol): -1441.223765642