Molecule SMILES: C1C=C(CC1=NO)CO
Rotational constants A, B, C (GHz): 5.56373, 0.7943, 0.70409
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1541.0247
Zero-point vibrational energy (Hartree): 0.146256
Internal energy at 0 K (Hartree): -439.053418
Internal energy at 298.15 K (Hartree): -439.04422
Enthalpy at 298.15 K (Hartree): -439.043276
Free energy at 298.15 K (Hartree): -439.087857
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1730.2368407901
Atomization energy at 298.15 K (kcal/mol): -1740.462727454
Atomization enthalpy at 298.15 K (kcal/mol): -1750.538639467
Atomization free energy at 298.15 K (kcal/mol): -1608.7140753591