Molecule SMILES: CC1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 3.12575, 2.12326, 1.32637
Dipole moment mu (Debye): 1.272
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 886.1922
Zero-point vibrational energy (Hartree): 0.118476
Internal energy at 0 K (Hartree): -399.838822
Internal energy at 298.15 K (Hartree): -399.831235
Enthalpy at 298.15 K (Hartree): -399.830291
Free energy at 298.15 K (Hartree): -399.871263
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1499.766590288
Atomization energy at 298.15 K (kcal/mol): -1508.33710821
Atomization enthalpy at 298.15 K (kcal/mol): -1516.634659717
Atomization free energy at 298.15 K (kcal/mol): -1399.488142052