Molecule SMILES: CC1OC(=N)CC(=O)O1
Rotational constants A, B, C (GHz): 1.93147, 1.92352, 1.02651
Dipole moment mu (Debye): 3.9091
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1124.9273
Zero-point vibrational energy (Hartree): 0.124156
Internal energy at 0 K (Hartree): -475.081032
Internal energy at 298.15 K (Hartree): -475.072998
Enthalpy at 298.15 K (Hartree): -475.072053
Free energy at 298.15 K (Hartree): -475.113867
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1611.2316414671
Atomization energy at 298.15 K (kcal/mol): -1620.41021561
Atomization enthalpy at 298.15 K (kcal/mol): -1629.299508104
Atomization free energy at 298.15 K (kcal/mol): -1501.8172897001