Molecule SMILES: C1CC(=NO)CC=C1
Rotational constants A, B, C (GHz): 4.0889, 1.55269, 1.20621
Dipole moment mu (Debye): 0.6039
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 992.7858
Zero-point vibrational energy (Hartree): 0.143325
Internal energy at 0 K (Hartree): -363.84351
Internal energy at 298.15 K (Hartree): -363.836117
Enthalpy at 298.15 K (Hartree): -363.835173
Free energy at 298.15 K (Hartree): -363.875195
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1639.041585329
Atomization energy at 298.15 K (kcal/mol): -1649.511572994
Atomization enthalpy at 298.15 K (kcal/mol): -1658.995116511
Atomization free energy at 298.15 K (kcal/mol): -1525.173802189