Molecule SMILES: CCCOCC(=NO)C
Rotational constants A, B, C (GHz): 2.18285, 0.9172, 0.76864
Dipole moment mu (Debye): 0.7204
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1613.3851
Zero-point vibrational energy (Hartree): 0.190787
Internal energy at 0 K (Hartree): -441.442051
Internal energy at 298.15 K (Hartree): -441.430754
Enthalpy at 298.15 K (Hartree): -441.429809
Free energy at 298.15 K (Hartree): -441.480141
Heat capacity at 298.15 K (cal/mol K): 39.301
Atomization energy at 0 K (kcal/mol): -1973.4223061591
Atomization energy at 298.15 K (kcal/mol): -1985.885262408
Atomization enthalpy at 298.15 K (kcal/mol): -1998.332530932
Atomization free energy at 298.15 K (kcal/mol): -1827.4486525431