Molecule SMILES: OC(CCCC#C)C#N
Rotational constants A, B, C (GHz): 5.37919, 0.56972, 0.53033
Dipole moment mu (Debye): 2.7158
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1972.4824
Zero-point vibrational energy (Hartree): 0.144869
Internal energy at 0 K (Hartree): -401.925147
Internal energy at 298.15 K (Hartree): -401.914839
Enthalpy at 298.15 K (Hartree): -401.913895
Free energy at 298.15 K (Hartree): -401.961477
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1786.421486614
Atomization energy at 298.15 K (kcal/mol): -1795.9514657971
Atomization enthalpy at 298.15 K (kcal/mol): -1806.02737781
Atomization free energy at 298.15 K (kcal/mol): -1666.341364374