Molecule SMILES: NC1CCCCOC1=O
Rotational constants A, B, C (GHz): 2.44896, 1.57392, 1.15868
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1118.9192
Zero-point vibrational energy (Hartree): 0.172915
Internal energy at 0 K (Hartree): -440.314605
Internal energy at 298.15 K (Hartree): -440.305868
Enthalpy at 298.15 K (Hartree): -440.304924
Free energy at 298.15 K (Hartree): -440.34807
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1893.791414059
Atomization energy at 298.15 K (kcal/mol): -1906.08368786
Atomization enthalpy at 298.15 K (kcal/mol): -1917.345591883
Atomization free energy at 298.15 K (kcal/mol): -1758.28649309