Molecule SMILES: CC1(O)C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.24839, 1.78688, 1.28812
Dipole moment mu (Debye): 2.7756
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1004.998
Zero-point vibrational energy (Hartree): 0.122578
Internal energy at 0 K (Hartree): -475.050596
Internal energy at 298.15 K (Hartree): -475.041907
Enthalpy at 298.15 K (Hartree): -475.040963
Free energy at 298.15 K (Hartree): -475.084017
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1592.132777543
Atomization energy at 298.15 K (kcal/mol): -1600.900333291
Atomization enthalpy at 298.15 K (kcal/mol): -1609.790253294
Atomization free energy at 298.15 K (kcal/mol): -1483.0861460501