Molecule SMILES: C1C2(CN1C=O)COC2
Rotational constants A, B, C (GHz): 5.36164, 0.85166, 0.83208
Dipole moment mu (Debye): 2.7536
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1386.6986
Zero-point vibrational energy (Hartree): 0.147401
Internal energy at 0 K (Hartree): -439.064753
Internal energy at 298.15 K (Hartree): -439.056093
Enthalpy at 298.15 K (Hartree): -439.055148
Free energy at 298.15 K (Hartree): -439.101211
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1737.349655305
Atomization energy at 298.15 K (kcal/mol): -1747.913141811
Atomization enthalpy at 298.15 K (kcal/mol): -1757.988426315
Atomization free energy at 298.15 K (kcal/mol): -1617.093830545