Molecule SMILES: CCCCc1nnon1
Rotational constants A, B, C (GHz): 5.52744, 0.66959, 0.64135
Dipole moment mu (Debye): 3.0777
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.3118
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1755.9863
Zero-point vibrational energy (Hartree): 0.146704
Internal energy at 0 K (Hartree): -435.226714
Internal energy at 298.15 K (Hartree): -435.217789
Enthalpy at 298.15 K (Hartree): -435.216845
Free energy at 298.15 K (Hartree): -435.261882
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1678.1065306151
Atomization energy at 298.15 K (kcal/mol): -1688.503099727
Atomization enthalpy at 298.15 K (kcal/mol): -1698.57901174
Atomization free energy at 298.15 K (kcal/mol): -1556.6810290791