Molecule SMILES: CN=C1COCC(=O)O1
Rotational constants A, B, C (GHz): 2.7076, 1.39048, 0.9531
Dipole moment mu (Debye): 1.7788
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1194.1131
Zero-point vibrational energy (Hartree): 0.123644
Internal energy at 0 K (Hartree): -475.052697
Internal energy at 298.15 K (Hartree): -475.044201
Enthalpy at 298.15 K (Hartree): -475.043257
Free energy at 298.15 K (Hartree): -475.086827
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1593.4511739521
Atomization energy at 298.15 K (kcal/mol): -1602.339838937
Atomization enthalpy at 298.15 K (kcal/mol): -1611.22975894
Atomization free energy at 298.15 K (kcal/mol): -1484.84944634