Molecule SMILES: CCCCc1cnon1
Rotational constants A, B, C (GHz): 5.42639, 0.65275, 0.62762
Dipole moment mu (Debye): 3.9548
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1806.2445
Zero-point vibrational energy (Hartree): 0.158985
Internal energy at 0 K (Hartree): -419.181611
Internal energy at 298.15 K (Hartree): -419.172558
Enthalpy at 298.15 K (Hartree): -419.171614
Free energy at 298.15 K (Hartree): -419.217148
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1798.408163532
Atomization energy at 298.15 K (kcal/mol): -1809.613591745
Atomization enthalpy at 298.15 K (kcal/mol): -1820.282499763
Atomization free energy at 298.15 K (kcal/mol): -1670.8368388501