Molecule SMILES: OCC12OC1CC2=NO
Rotational constants A, B, C (GHz): 2.20962, 1.52821, 0.99261
Dipole moment mu (Debye): 2.9962
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1161.9431
Zero-point vibrational energy (Hartree): 0.1223
Internal energy at 0 K (Hartree): -474.926095
Internal energy at 298.15 K (Hartree): -474.917494
Enthalpy at 298.15 K (Hartree): -474.91655
Free energy at 298.15 K (Hartree): -474.959665
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1514.0072795341
Atomization energy at 298.15 K (kcal/mol): -1522.830056074
Atomization enthalpy at 298.15 K (kcal/mol): -1531.719976077
Atomization free energy at 298.15 K (kcal/mol): -1405.054146882