Molecule SMILES: CC1OC(=N)C(O)C1=O
Rotational constants A, B, C (GHz): 2.35855, 1.6644, 1.0575
Dipole moment mu (Debye): 3.1704
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1103.5152
Zero-point vibrational energy (Hartree): 0.122847
Internal energy at 0 K (Hartree): -475.051586
Internal energy at 298.15 K (Hartree): -475.042972
Enthalpy at 298.15 K (Hartree): -475.042028
Free energy at 298.15 K (Hartree): -475.085112
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1592.754011453
Atomization energy at 298.15 K (kcal/mol): -1601.5686303761
Atomization enthalpy at 298.15 K (kcal/mol): -1610.4585503791
Atomization free energy at 298.15 K (kcal/mol): -1483.773268405