Molecule SMILES: CN(C)C(=O)COC=N
Rotational constants A, B, C (GHz): 2.54807, 1.02065, 0.90626
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1386.7305
Zero-point vibrational energy (Hartree): 0.157502
Internal energy at 0 K (Hartree): -456.359486
Internal energy at 298.15 K (Hartree): -456.348916
Enthalpy at 298.15 K (Hartree): -456.347972
Free energy at 298.15 K (Hartree): -456.396736
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -1773.3504741441
Atomization energy at 298.15 K (kcal/mol): -1783.603343695
Atomization enthalpy at 298.15 K (kcal/mol): -1794.2722517131
Atomization free energy at 298.15 K (kcal/mol): -1646.598048707