Molecule SMILES: C1CC2(C1=NO)COC2
Rotational constants A, B, C (GHz): 2.88263, 1.20654, 0.98242
Dipole moment mu (Debye): 1.9387
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1224.8625
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -439.005189
Internal energy at 298.15 K (Hartree): -438.996469
Enthalpy at 298.15 K (Hartree): -438.995525
Free energy at 298.15 K (Hartree): -439.040047
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1699.972709229
Atomization energy at 298.15 K (kcal/mol): -1710.4985451951
Atomization enthalpy at 298.15 K (kcal/mol): -1720.574457208
Atomization free energy at 298.15 K (kcal/mol): -1578.712870069