Molecule SMILES: COC12CC1CC2=NO
Rotational constants A, B, C (GHz): 2.403, 1.4226, 0.99429
Dipole moment mu (Debye): 0.9039
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1207.0978
Zero-point vibrational energy (Hartree): 0.145744
Internal energy at 0 K (Hartree): -438.99675
Internal energy at 298.15 K (Hartree): -438.987792
Enthalpy at 298.15 K (Hartree): -438.986848
Free energy at 298.15 K (Hartree): -439.030524
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1694.6771607781
Atomization energy at 298.15 K (kcal/mol): -1705.0536496021
Atomization enthalpy at 298.15 K (kcal/mol): -1715.129561615
Atomization free energy at 298.15 K (kcal/mol): -1572.7371018621