Molecule SMILES: CC#CCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.549, 0.77351, 0.64009
Dipole moment mu (Debye): 0.2754
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1697.1478
Zero-point vibrational energy (Hartree): 0.119786
Internal energy at 0 K (Hartree): -400.646682
Internal energy at 298.15 K (Hartree): -400.636189
Enthalpy at 298.15 K (Hartree): -400.635245
Free energy at 298.15 K (Hartree): -400.684169
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1612.024812843
Atomization energy at 298.15 K (kcal/mol): -1619.6615973731
Atomization enthalpy at 298.15 K (kcal/mol): -1628.551517376
Atomization free energy at 298.15 K (kcal/mol): -1506.0416802881