Molecule SMILES: CC(CC=O)OC=N
Rotational constants A, B, C (GHz): 3.05644, 1.1619, 0.89108
Dipole moment mu (Debye): 3.4488
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1265.5039
Zero-point vibrational energy (Hartree): 0.139114
Internal energy at 0 K (Hartree): -401.007398
Internal energy at 298.15 K (Hartree): -400.998071
Enthalpy at 298.15 K (Hartree): -400.997127
Free energy at 298.15 K (Hartree): -401.042935
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1605.2069275581
Atomization energy at 298.15 K (kcal/mol): -1614.462685308
Atomization enthalpy at 298.15 K (kcal/mol): -1623.946228825
Atomization free energy at 298.15 K (kcal/mol): -1493.500285414