Molecule SMILES: CC1C(=N)OCOC1=O
Rotational constants A, B, C (GHz): 2.19197, 1.9274, 1.11747
Dipole moment mu (Debye): 3.4358
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1051.0277
Zero-point vibrational energy (Hartree): 0.124851
Internal energy at 0 K (Hartree): -475.072662
Internal energy at 298.15 K (Hartree): -475.064684
Enthalpy at 298.15 K (Hartree): -475.06374
Free energy at 298.15 K (Hartree): -475.105407
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1605.979391137
Atomization energy at 298.15 K (kcal/mol): -1615.193105784
Atomization enthalpy at 298.15 K (kcal/mol): -1624.083025787
Atomization free energy at 298.15 K (kcal/mol): -1496.50856356