Molecule SMILES: CCC1=C(C)OC(=N)O1
Rotational constants A, B, C (GHz): 2.29833, 1.41174, 0.92723
Dipole moment mu (Debye): 4.283
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1282.1896
Zero-point vibrational energy (Hartree): 0.146615
Internal energy at 0 K (Hartree): -439.125927
Internal energy at 298.15 K (Hartree): -439.116841
Enthalpy at 298.15 K (Hartree): -439.115896
Free energy at 298.15 K (Hartree): -439.160076
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1775.7368908711
Atomization energy at 298.15 K (kcal/mol): -1786.0330585431
Atomization enthalpy at 298.15 K (kcal/mol): -1796.1083430471
Atomization free energy at 298.15 K (kcal/mol): -1654.0321478301