Molecule SMILES: N=COCC1OCC1=O
Rotational constants A, B, C (GHz): 4.26951, 0.86724, 0.75157
Dipole moment mu (Debye): 3.2005
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1438.8579
Zero-point vibrational energy (Hartree): 0.122183
Internal energy at 0 K (Hartree): -475.002127
Internal energy at 298.15 K (Hartree): -474.99321
Enthalpy at 298.15 K (Hartree): -474.992266
Free energy at 298.15 K (Hartree): -475.037403
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1561.718043822
Atomization energy at 298.15 K (kcal/mol): -1570.342527518
Atomization enthalpy at 298.15 K (kcal/mol): -1579.232447521
Atomization free energy at 298.15 K (kcal/mol): -1453.835441524