Molecule SMILES: CC1(C#C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.68563, 1.19354, 1.07636
Dipole moment mu (Debye): 3.3677
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1171.9593
Zero-point vibrational energy (Hartree): 0.121148
Internal energy at 0 K (Hartree): -400.713068
Internal energy at 298.15 K (Hartree): -400.703459
Enthalpy at 298.15 K (Hartree): -400.702514
Free energy at 298.15 K (Hartree): -400.74724
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1653.6826253171
Atomization energy at 298.15 K (kcal/mol): -1661.8741278031
Atomization enthalpy at 298.15 K (kcal/mol): -1670.763420297
Atomization free energy at 298.15 K (kcal/mol): -1545.619300427