Molecule SMILES: C#CCC1CN=CO1
Rotational constants A, B, C (GHz): 5.8389, 1.28091, 1.1198
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1026.2411
Zero-point vibrational energy (Hartree): 0.118975
Internal energy at 0 K (Hartree): -362.64175
Internal energy at 298.15 K (Hartree): -362.634262
Enthalpy at 298.15 K (Hartree): -362.633318
Free energy at 298.15 K (Hartree): -362.674273
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1512.7779894031
Atomization energy at 298.15 K (kcal/mol): -1521.411258225
Atomization enthalpy at 298.15 K (kcal/mol): -1529.708809732
Atomization free energy at 298.15 K (kcal/mol): -1412.8070205771