Molecule SMILES: OCC1C(O)CC1=NO
Rotational constants A, B, C (GHz): 1.96585, 1.41787, 0.89442
Dipole moment mu (Debye): 3.2216
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1279.0159
Zero-point vibrational energy (Hartree): 0.145559
Internal energy at 0 K (Hartree): -476.155622
Internal energy at 298.15 K (Hartree): -476.146037
Enthalpy at 298.15 K (Hartree): -476.145093
Free energy at 298.15 K (Hartree): -476.190899
Heat capacity at 298.15 K (cal/mol K): 34.933
Atomization energy at 0 K (kcal/mol): -1657.6949178631
Atomization energy at 298.15 K (kcal/mol): -1667.677331035
Atomization enthalpy at 298.15 K (kcal/mol): -1677.753243048
Atomization free energy at 298.15 K (kcal/mol): -1536.441981302