Molecule SMILES: CCC(=NO)CC(=O)C
Rotational constants A, B, C (GHz): 2.36122, 1.05853, 0.82135
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1454.4218
Zero-point vibrational energy (Hartree): 0.167374
Internal energy at 0 K (Hartree): -440.273819
Internal energy at 298.15 K (Hartree): -440.263058
Enthalpy at 298.15 K (Hartree): -440.262114
Free energy at 298.15 K (Hartree): -440.310786
Heat capacity at 298.15 K (cal/mol K): 37.773
Atomization energy at 0 K (kcal/mol): -1868.1978319851
Atomization energy at 298.15 K (kcal/mol): -1879.2200275701
Atomization enthalpy at 298.15 K (kcal/mol): -1890.481931593
Atomization free energy at 298.15 K (kcal/mol): -1734.8904475341