Molecule SMILES: CC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 4.16841, 1.64755, 1.3146
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 916.7889
Zero-point vibrational energy (Hartree): 0.118761
Internal energy at 0 K (Hartree): -399.831966
Internal energy at 298.15 K (Hartree): -399.824324
Enthalpy at 298.15 K (Hartree): -399.82338
Free energy at 298.15 K (Hartree): -399.865189
Heat capacity at 298.15 K (cal/mol K): 26.531
Atomization energy at 0 K (kcal/mol): -1495.4643885841
Atomization energy at 298.15 K (kcal/mol): -1504.000393511
Atomization enthalpy at 298.15 K (kcal/mol): -1512.297945018
Atomization free energy at 298.15 K (kcal/mol): -1395.676652386