Molecule SMILES: CCC(=NO)C#CC#C
Rotational constants A, B, C (GHz): 3.53248, 0.71793, 0.61936
Dipole moment mu (Debye): 0.8586
Isotropic polarizability alpha (Bohr^3): 98.1
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1743.4127
Zero-point vibrational energy (Hartree): 0.120966
Internal energy at 0 K (Hartree): -400.659112
Internal energy at 298.15 K (Hartree): -400.649182
Enthalpy at 298.15 K (Hartree): -400.648238
Free energy at 298.15 K (Hartree): -400.694638
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1619.824749713
Atomization energy at 298.15 K (kcal/mol): -1627.81482181
Atomization enthalpy at 298.15 K (kcal/mol): -1636.704741813
Atomization free energy at 298.15 K (kcal/mol): -1512.611072009