Molecule SMILES: CCC(=NO)CCOC
Rotational constants A, B, C (GHz): 3.09168, 0.68356, 0.60571
Dipole moment mu (Debye): 1.15
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1910.8283
Zero-point vibrational energy (Hartree): 0.191182
Internal energy at 0 K (Hartree): -441.439049
Internal energy at 298.15 K (Hartree): -441.427806
Enthalpy at 298.15 K (Hartree): -441.426862
Free energy at 298.15 K (Hartree): -441.476618
Heat capacity at 298.15 K (cal/mol K): 39.108
Atomization energy at 0 K (kcal/mol): -1971.5385241411
Atomization energy at 298.15 K (kcal/mol): -1984.035365876
Atomization enthalpy at 298.15 K (kcal/mol): -1996.4832619091
Atomization free energy at 298.15 K (kcal/mol): -1825.237938336