Molecule SMILES: CC1(O)C=CCC1=NO
Rotational constants A, B, C (GHz): 2.31926, 1.50775, 1.12306
Dipole moment mu (Debye): 1.5719
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1134.1519
Zero-point vibrational energy (Hartree): 0.145426
Internal energy at 0 K (Hartree): -439.053587
Internal energy at 298.15 K (Hartree): -439.044414
Enthalpy at 298.15 K (Hartree): -439.04347
Free energy at 298.15 K (Hartree): -439.087234
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -1730.3428898111
Atomization energy at 298.15 K (kcal/mol): -1740.5844642001
Atomization enthalpy at 298.15 K (kcal/mol): -1750.660376213
Atomization free energy at 298.15 K (kcal/mol): -1608.3231372521