Molecule SMILES: OC(CC#C)C#N
Rotational constants A, B, C (GHz): 7.27191, 1.44333, 1.25556
Dipole moment mu (Debye): 2.8469
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 879.0547
Zero-point vibrational energy (Hartree): 0.087935
Internal energy at 0 K (Hartree): -323.345161
Internal energy at 298.15 K (Hartree): -323.337545
Enthalpy at 298.15 K (Hartree): -323.336601
Free energy at 298.15 K (Hartree): -323.376993
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1230.8563934641
Atomization energy at 298.15 K (kcal/mol): -1236.743055393
Atomization enthalpy at 298.15 K (kcal/mol): -1243.262246394
Atomization free energy at 298.15 K (kcal/mol): -1152.949896096