Molecule SMILES: COCCCC#N
Rotational constants A, B, C (GHz): 15.2928, 0.85536, 0.82676
Dipole moment mu (Debye): 4.7237
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1323.7647
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -325.783642
Internal energy at 298.15 K (Hartree): -325.775253
Enthalpy at 298.15 K (Hartree): -325.774309
Free energy at 298.15 K (Hartree): -325.817052
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1505.321927465
Atomization energy at 298.15 K (kcal/mol): -1514.277735913
Atomization enthalpy at 298.15 K (kcal/mol): -1523.168910934
Atomization free energy at 298.15 K (kcal/mol): -1401.663715755