Molecule SMILES: OC(CC#C)CC#N
Rotational constants A, B, C (GHz): 6.73559, 0.91899, 0.85679
Dipole moment mu (Debye): 4.6762
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1274.2599
Zero-point vibrational energy (Hartree): 0.116147
Internal energy at 0 K (Hartree): -362.638458
Internal energy at 298.15 K (Hartree): -362.629471
Enthalpy at 298.15 K (Hartree): -362.628527
Free energy at 298.15 K (Hartree): -362.672509
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1510.7122297751
Atomization energy at 298.15 K (kcal/mol): -1518.4048626061
Atomization enthalpy at 298.15 K (kcal/mol): -1526.702414113
Atomization free energy at 298.15 K (kcal/mol): -1411.7000947011