Molecule SMILES: C#CC#CC1CN=CO1
Rotational constants A, B, C (GHz): 5.79415, 0.72399, 0.6953
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1560.8824
Zero-point vibrational energy (Hartree): 0.100614
Internal energy at 0 K (Hartree): -399.500825
Internal energy at 298.15 K (Hartree): -399.49269
Enthalpy at 298.15 K (Hartree): -399.491746
Free energy at 298.15 K (Hartree): -399.534625
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1520.8408525441
Atomization energy at 298.15 K (kcal/mol): -1528.1801978081
Atomization enthalpy at 298.15 K (kcal/mol): -1535.884125801
Atomization free energy at 298.15 K (kcal/mol): -1425.9150560781