Molecule SMILES: CC(=NO)CC#CC#N
Rotational constants A, B, C (GHz): 4.45484, 0.6007, 0.58991
Dipole moment mu (Debye): 4.8617
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1824.1982
Zero-point vibrational energy (Hartree): 0.110114
Internal energy at 0 K (Hartree): -416.758927
Internal energy at 298.15 K (Hartree): -416.749159
Enthalpy at 298.15 K (Hartree): -416.748214
Free energy at 298.15 K (Hartree): -416.795277
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1533.8553892041
Atomization energy at 298.15 K (kcal/mol): -1541.0579375061
Atomization enthalpy at 298.15 K (kcal/mol): -1549.3542339951
Atomization free energy at 298.15 K (kcal/mol): -1433.5361528831