Molecule SMILES: CC1CCC(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.85116, 1.31588, 0.97424
Dipole moment mu (Debye): 3.5977
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1238.6303
Zero-point vibrational energy (Hartree): 0.171828
Internal energy at 0 K (Hartree): -440.314451
Internal energy at 298.15 K (Hartree): -440.305583
Enthalpy at 298.15 K (Hartree): -440.304639
Free energy at 298.15 K (Hartree): -440.348105
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1893.6947776731
Atomization energy at 298.15 K (kcal/mol): -1905.9048477951
Atomization enthalpy at 298.15 K (kcal/mol): -1917.1667518181
Atomization free energy at 298.15 K (kcal/mol): -1758.308455905