Molecule SMILES: CC1(O)C2OC1C21CN1
Rotational constants A, B, C (GHz): 3.22728, 1.51063, 1.18387
Dipole moment mu (Debye): 2.5175
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1060.3189
Zero-point vibrational energy (Hartree): 0.145748
Internal energy at 0 K (Hartree): -438.972015
Internal energy at 298.15 K (Hartree): -438.963768
Enthalpy at 298.15 K (Hartree): -438.962823
Free energy at 298.15 K (Hartree): -439.00417
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1679.1557256631
Atomization energy at 298.15 K (kcal/mol): -1689.9783733861
Atomization enthalpy at 298.15 K (kcal/mol): -1700.05365789
Atomization free energy at 298.15 K (kcal/mol): -1556.199729676