Molecule SMILES: CC(=O)C1CCC1=NO
Rotational constants A, B, C (GHz): 2.41123, 1.25925, 0.92982
Dipole moment mu (Debye): 2.2225
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1275.1322
Zero-point vibrational energy (Hartree): 0.14488
Internal energy at 0 K (Hartree): -439.055381
Internal energy at 298.15 K (Hartree): -439.04585
Enthalpy at 298.15 K (Hartree): -439.044906
Free energy at 298.15 K (Hartree): -439.090758
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1731.4686409571
Atomization energy at 298.15 K (kcal/mol): -1741.485567124
Atomization enthalpy at 298.15 K (kcal/mol): -1751.561479137
Atomization free energy at 298.15 K (kcal/mol): -1610.534478968