Molecule SMILES: N=COCC12CCC1O2
Rotational constants A, B, C (GHz): 4.07786, 0.93216, 0.90936
Dipole moment mu (Debye): 3.9621
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1343.7817
Zero-point vibrational energy (Hartree): 0.146843
Internal energy at 0 K (Hartree): -439.039123
Internal energy at 298.15 K (Hartree): -439.030509
Enthalpy at 298.15 K (Hartree): -439.029565
Free energy at 298.15 K (Hartree): -439.073494
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1721.2665996351
Atomization energy at 298.15 K (kcal/mol): -1731.858951555
Atomization enthalpy at 298.15 K (kcal/mol): -1741.934863568
Atomization free energy at 298.15 K (kcal/mol): -1599.701163592