Molecule SMILES: CC1(OC1C#N)C#C
Rotational constants A, B, C (GHz): 4.76502, 1.32168, 1.22323
Dipole moment mu (Debye): 3.669
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 973.8096
Zero-point vibrational energy (Hartree): 0.092517
Internal energy at 0 K (Hartree): -361.416574
Internal energy at 298.15 K (Hartree): -361.408526
Enthalpy at 298.15 K (Hartree): -361.407582
Free energy at 298.15 K (Hartree): -361.448877
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1371.8206427331
Atomization energy at 298.15 K (kcal/mol): -1378.325401027
Atomization enthalpy at 298.15 K (kcal/mol): -1385.436960524
Atomization free energy at 298.15 K (kcal/mol): -1285.082583699