Molecule SMILES: CC1CCOC(=N)O1
Rotational constants A, B, C (GHz): 3.33255, 1.91967, 1.28201
Dipole moment mu (Debye): 4.7766
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 948.7163
Zero-point vibrational energy (Hartree): 0.143081
Internal energy at 0 K (Hartree): -401.022798
Internal energy at 298.15 K (Hartree): -401.015173
Enthalpy at 298.15 K (Hartree): -401.014228
Free energy at 298.15 K (Hartree): -401.055115
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1614.8705661581
Atomization energy at 298.15 K (kcal/mol): -1625.194344226
Atomization enthalpy at 298.15 K (kcal/mol): -1634.677260234
Atomization free energy at 298.15 K (kcal/mol): -1501.143345034