Molecule SMILES: CC1OCC(O)C1=NO
Rotational constants A, B, C (GHz): 2.32128, 1.49959, 1.0752
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1146.7411
Zero-point vibrational energy (Hartree): 0.146577
Internal energy at 0 K (Hartree): -476.1807
Internal energy at 298.15 K (Hartree): -476.171716
Enthalpy at 298.15 K (Hartree): -476.170772
Free energy at 298.15 K (Hartree): -476.214433
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1673.4315885651
Atomization energy at 298.15 K (kcal/mol): -1683.7911346461
Atomization enthalpy at 298.15 K (kcal/mol): -1693.8670466591
Atomization free energy at 298.15 K (kcal/mol): -1551.209778108