Molecule SMILES: CCC1OCCC1=NO
Rotational constants A, B, C (GHz): 2.55977, 1.18528, 0.87711
Dipole moment mu (Debye): 1.0966
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1355.9427
Zero-point vibrational energy (Hartree): 0.170186
Internal energy at 0 K (Hartree): -440.256721
Internal energy at 298.15 K (Hartree): -440.247346
Enthalpy at 298.15 K (Hartree): -440.246402
Free energy at 298.15 K (Hartree): -440.291305
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1857.4686831031
Atomization energy at 298.15 K (kcal/mol): -1869.360606162
Atomization enthalpy at 298.15 K (kcal/mol): -1880.622510185
Atomization free energy at 298.15 K (kcal/mol): -1722.6659447051