Molecule SMILES: CC1CC2=CON=C2O1
Rotational constants A, B, C (GHz): 4.51948, 1.27732, 1.04127
Dipole moment mu (Debye): 4.9324
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1113.8903
Zero-point vibrational energy (Hartree): 0.125982
Internal energy at 0 K (Hartree): -437.880206
Internal energy at 298.15 K (Hartree): -437.873047
Enthalpy at 298.15 K (Hartree): -437.872103
Free energy at 298.15 K (Hartree): -437.912191
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1621.8873717961
Atomization energy at 298.15 K (kcal/mol): -1631.615643823
Atomization enthalpy at 298.15 K (kcal/mol): -1640.505563826
Atomization free energy at 298.15 K (kcal/mol): -1512.1956610511