Molecule SMILES: CC12OC(C=C1)C2=NO
Rotational constants A, B, C (GHz): 2.6717, 1.5316, 1.22954
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1046.8571
Zero-point vibrational energy (Hartree): 0.122501
Internal energy at 0 K (Hartree): -437.787765
Internal energy at 298.15 K (Hartree): -437.779701
Enthalpy at 298.15 K (Hartree): -437.778756
Free energy at 298.15 K (Hartree): -437.820142
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1563.8798123271
Atomization energy at 298.15 K (kcal/mol): -1573.0401887091
Atomization enthalpy at 298.15 K (kcal/mol): -1581.929481203
Atomization free energy at 298.15 K (kcal/mol): -1454.43408511