Molecule SMILES: CC1OC1C(C)=NO
Rotational constants A, B, C (GHz): 4.1155, 1.21189, 1.14795
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1097.6393
Zero-point vibrational energy (Hartree): 0.139498
Internal energy at 0 K (Hartree): -400.943181
Internal energy at 298.15 K (Hartree): -400.934351
Enthalpy at 298.15 K (Hartree): -400.933407
Free energy at 298.15 K (Hartree): -400.976632
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1564.9101821051
Atomization energy at 298.15 K (kcal/mol): -1574.477811828
Atomization enthalpy at 298.15 K (kcal/mol): -1583.961355345
Atomization free energy at 298.15 K (kcal/mol): -1451.894556187