Molecule SMILES: CC1CCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.12909, 1.66081, 0.97174
Dipole moment mu (Debye): 2.6832
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1197.6371
Zero-point vibrational energy (Hartree): 0.146854
Internal energy at 0 K (Hartree): -439.076391
Internal energy at 298.15 K (Hartree): -439.067615
Enthalpy at 298.15 K (Hartree): -439.066671
Free energy at 298.15 K (Hartree): -439.109965
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1744.6526050471
Atomization energy at 298.15 K (kcal/mol): -1755.143300509
Atomization enthalpy at 298.15 K (kcal/mol): -1765.219212522
Atomization free energy at 298.15 K (kcal/mol): -1622.587044331