Molecule SMILES: C1CC(=O)CC1=NO
Rotational constants A, B, C (GHz): 4.32078, 1.41505, 1.10249
Dipole moment mu (Debye): 2.1549
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1015.6061
Zero-point vibrational energy (Hartree): 0.11799
Internal energy at 0 K (Hartree): -399.79375
Internal energy at 298.15 K (Hartree): -399.786242
Enthalpy at 298.15 K (Hartree): -399.785298
Free energy at 298.15 K (Hartree): -399.826031
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1471.48350464
Atomization energy at 298.15 K (kcal/mol): -1480.103595773
Atomization enthalpy at 298.15 K (kcal/mol): -1488.40114728
Atomization free energy at 298.15 K (kcal/mol): -1371.104654964