Molecule SMILES: CCOC(=N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.45049, 1.16119, 0.82205
Dipole moment mu (Debye): 1.3872
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.1101
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1366.5243
Zero-point vibrational energy (Hartree): 0.120842
Internal energy at 0 K (Hartree): -475.037255
Internal energy at 298.15 K (Hartree): -475.027406
Enthalpy at 298.15 K (Hartree): -475.026462
Free energy at 298.15 K (Hartree): -475.073581
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1583.7611799741
Atomization energy at 298.15 K (kcal/mol): -1591.800825282
Atomization enthalpy at 298.15 K (kcal/mol): -1600.690745285
Atomization free energy at 298.15 K (kcal/mol): -1476.537462126