Molecule SMILES: CC1OC11CC(C1)=NO
Rotational constants A, B, C (GHz): 4.63116, 0.84648, 0.8023
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1450.9742
Zero-point vibrational energy (Hartree): 0.144698
Internal energy at 0 K (Hartree): -439.016143
Internal energy at 298.15 K (Hartree): -439.007094
Enthalpy at 298.15 K (Hartree): -439.006149
Free energy at 298.15 K (Hartree): -439.050213
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1706.8464428151
Atomization energy at 298.15 K (kcal/mol): -1717.1658283201
Atomization enthalpy at 298.15 K (kcal/mol): -1727.241112824
Atomization free energy at 298.15 K (kcal/mol): -1585.0921265631