Molecule SMILES: N=COCC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.84175, 1.04517, 0.97149
Dipole moment mu (Debye): 3.6931
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1256.7865
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -439.007673
Internal energy at 298.15 K (Hartree): -438.999391
Enthalpy at 298.15 K (Hartree): -438.998447
Free energy at 298.15 K (Hartree): -439.041546
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1701.5314415851
Atomization energy at 298.15 K (kcal/mol): -1712.332126493
Atomization enthalpy at 298.15 K (kcal/mol): -1722.408038506
Atomization free energy at 298.15 K (kcal/mol): -1579.65350606