Molecule SMILES: CC1OCCC1=NO
Rotational constants A, B, C (GHz): 3.32305, 1.69838, 1.24401
Dipole moment mu (Debye): 1.0914
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 979.0962
Zero-point vibrational energy (Hartree): 0.141746
Internal energy at 0 K (Hartree): -400.96759
Internal energy at 298.15 K (Hartree): -400.959559
Enthalpy at 298.15 K (Hartree): -400.958615
Free energy at 298.15 K (Hartree): -401.00015
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1580.227049286
Atomization energy at 298.15 K (kcal/mol): -1590.2960587
Atomization enthalpy at 298.15 K (kcal/mol): -1599.779602217
Atomization free energy at 298.15 K (kcal/mol): -1466.6523128491