Molecule SMILES: CC1COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 2.9432, 1.45763, 1.01662
Dipole moment mu (Debye): 4.7979
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1131.1072
Zero-point vibrational energy (Hartree): 0.124764
Internal energy at 0 K (Hartree): -475.064915
Internal energy at 298.15 K (Hartree): -475.056851
Enthalpy at 298.15 K (Hartree): -475.055907
Free energy at 298.15 K (Hartree): -475.097879
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1601.1180789141
Atomization energy at 298.15 K (kcal/mol): -1610.277827787
Atomization enthalpy at 298.15 K (kcal/mol): -1619.16774779
Atomization free energy at 298.15 K (kcal/mol): -1491.784675808