Molecule SMILES: N=COCC1COCO1
Rotational constants A, B, C (GHz): 4.22782, 0.88698, 0.77303
Dipole moment mu (Debye): 3.4896
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1438.338
Zero-point vibrational energy (Hartree): 0.147884
Internal energy at 0 K (Hartree): -476.207422
Internal energy at 298.15 K (Hartree): -476.198595
Enthalpy at 298.15 K (Hartree): -476.197651
Free energy at 298.15 K (Hartree): -476.242631
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1690.1998840631
Atomization energy at 298.15 K (kcal/mol): -1700.657949057
Atomization enthalpy at 298.15 K (kcal/mol): -1710.73386107
Atomization free energy at 298.15 K (kcal/mol): -1568.9042768901