Molecule SMILES: CC(C)C(=NO)CC#C
Rotational constants A, B, C (GHz): 2.03198, 1.23547, 0.9975
Dipole moment mu (Debye): 0.4858
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1307.5804
Zero-point vibrational energy (Hartree): 0.167337
Internal energy at 0 K (Hartree): -403.080472
Internal energy at 298.15 K (Hartree): -403.069933
Enthalpy at 298.15 K (Hartree): -403.068988
Free energy at 298.15 K (Hartree): -403.115752
Heat capacity at 298.15 K (cal/mol K): 38.904
Atomization energy at 0 K (kcal/mol): -1883.5467021251
Atomization energy at 298.15 K (kcal/mol): -1894.7088322171
Atomization enthalpy at 298.15 K (kcal/mol): -1905.970108731
Atomization free energy at 298.15 K (kcal/mol): -1749.4367336631