Molecule SMILES: CC(CCC=O)OC=N
Rotational constants A, B, C (GHz): 2.72313, 0.72142, 0.59686
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1829.1695
Zero-point vibrational energy (Hartree): 0.167674
Internal energy at 0 K (Hartree): -440.297819
Internal energy at 298.15 K (Hartree): -440.287215
Enthalpy at 298.15 K (Hartree): -440.286271
Free energy at 298.15 K (Hartree): -440.335295
Heat capacity at 298.15 K (cal/mol K): 36.206
Atomization energy at 0 K (kcal/mol): -1883.2580479851
Atomization energy at 298.15 K (kcal/mol): -1894.3787624831
Atomization enthalpy at 298.15 K (kcal/mol): -1905.6406665061
Atomization free energy at 298.15 K (kcal/mol): -1750.270065615