Molecule SMILES: CCNC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.36798, 1.18003, 0.92334
Dipole moment mu (Debye): 0.8374
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1341.5118
Zero-point vibrational energy (Hartree): 0.169273
Internal energy at 0 K (Hartree): -440.25636
Internal energy at 298.15 K (Hartree): -440.246594
Enthalpy at 298.15 K (Hartree): -440.24565
Free energy at 298.15 K (Hartree): -440.291756
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1857.242152354
Atomization energy at 298.15 K (kcal/mol): -1868.8887193941
Atomization enthalpy at 298.15 K (kcal/mol): -1880.150623417
Atomization free energy at 298.15 K (kcal/mol): -1722.948951264