Molecule SMILES: CCC(=NO)C#CCO
Rotational constants A, B, C (GHz): 3.17779, 0.68659, 0.58953
Dipole moment mu (Debye): 1.2894
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1861.6273
Zero-point vibrational energy (Hartree): 0.144357
Internal energy at 0 K (Hartree): -439.008628
Internal energy at 298.15 K (Hartree): -438.997812
Enthalpy at 298.15 K (Hartree): -438.996868
Free energy at 298.15 K (Hartree): -439.046822
Heat capacity at 298.15 K (cal/mol K): 36.899
Atomization energy at 0 K (kcal/mol): -1702.13071268
Atomization energy at 298.15 K (kcal/mol): -1711.341289782
Atomization enthalpy at 298.15 K (kcal/mol): -1721.417201795
Atomization free energy at 298.15 K (kcal/mol): -1582.964243544