Molecule SMILES: CNC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.89334, 1.82994, 1.39616
Dipole moment mu (Debye): 0.7371
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 933.1327
Zero-point vibrational energy (Hartree): 0.14097
Internal energy at 0 K (Hartree): -400.964847
Internal energy at 298.15 K (Hartree): -400.956425
Enthalpy at 298.15 K (Hartree): -400.955481
Free energy at 298.15 K (Hartree): -400.99799
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1578.5057920991
Atomization energy at 298.15 K (kcal/mol): -1588.329445494
Atomization enthalpy at 298.15 K (kcal/mol): -1597.812989011
Atomization free energy at 298.15 K (kcal/mol): -1465.296893409