Molecule SMILES: CCOCCC(=NO)C
Rotational constants A, B, C (GHz): 5.38039, 0.5214, 0.50309
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 2234.616
Zero-point vibrational energy (Hartree): 0.190461
Internal energy at 0 K (Hartree): -441.445849
Internal energy at 298.15 K (Hartree): -441.434422
Enthalpy at 298.15 K (Hartree): -441.433477
Free energy at 298.15 K (Hartree): -441.484006
Heat capacity at 298.15 K (cal/mol K): 39.353
Atomization energy at 0 K (kcal/mol): -1975.8055853411
Atomization energy at 298.15 K (kcal/mol): -1988.1869654201
Atomization enthalpy at 298.15 K (kcal/mol): -2000.634233944
Atomization free energy at 298.15 K (kcal/mol): -1829.8739748281