Molecule SMILES: CC1OC1C#CCC#N
Rotational constants A, B, C (GHz): 3.49019, 0.73364, 0.63435
Dipole moment mu (Debye): 2.4495
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1693.9168
Zero-point vibrational energy (Hartree): 0.122098
Internal energy at 0 K (Hartree): -400.711311
Internal energy at 298.15 K (Hartree): -400.701821
Enthalpy at 298.15 K (Hartree): -400.700877
Free energy at 298.15 K (Hartree): -400.748005
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1652.5800920041
Atomization energy at 298.15 K (kcal/mol): -1660.846268061
Atomization enthalpy at 298.15 K (kcal/mol): -1669.736188064
Atomization free energy at 298.15 K (kcal/mol): -1546.099344812