Molecule SMILES: CCC(C)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.45605, 1.0322, 0.80297
Dipole moment mu (Debye): 0.2659
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1486.2515
Zero-point vibrational energy (Hartree): 0.167196
Internal energy at 0 K (Hartree): -403.082119
Internal energy at 298.15 K (Hartree): -403.071415
Enthalpy at 298.15 K (Hartree): -403.070471
Free energy at 298.15 K (Hartree): -403.118
Heat capacity at 298.15 K (cal/mol K): 38.882
Atomization energy at 0 K (kcal/mol): -1884.580209448
Atomization energy at 298.15 K (kcal/mol): -1895.6388005551
Atomization enthalpy at 298.15 K (kcal/mol): -1906.900704578
Atomization free energy at 298.15 K (kcal/mol): -1750.8473738951