Molecule SMILES: CC1OCC1C(C)=NO
Rotational constants A, B, C (GHz): 2.69904, 1.10797, 0.9838
Dipole moment mu (Debye): 1.9008
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1298.0989
Zero-point vibrational energy (Hartree): 0.168631
Internal energy at 0 K (Hartree): -440.231192
Internal energy at 298.15 K (Hartree): -440.22123
Enthalpy at 298.15 K (Hartree): -440.220286
Free energy at 298.15 K (Hartree): -440.266977
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1841.4490058421
Atomization energy at 298.15 K (kcal/mol): -1852.972581118
Atomization enthalpy at 298.15 K (kcal/mol): -1864.234485141
Atomization free energy at 298.15 K (kcal/mol): -1707.3999057531