Molecule SMILES: CCC12N=COC1C2O
Rotational constants A, B, C (GHz): 2.73312, 1.43464, 1.25799
Dipole moment mu (Debye): 1.1941
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1080.7475
Zero-point vibrational energy (Hartree): 0.147153
Internal energy at 0 K (Hartree): -439.076769
Internal energy at 298.15 K (Hartree): -439.068095
Enthalpy at 298.15 K (Hartree): -439.067151
Free energy at 298.15 K (Hartree): -439.110278
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1744.8898034491
Atomization energy at 298.15 K (kcal/mol): -1755.4445048291
Atomization enthalpy at 298.15 K (kcal/mol): -1765.520416842
Atomization free energy at 298.15 K (kcal/mol): -1622.783454648