Molecule SMILES: CCCC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.69568, 0.70695, 0.64007
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1820.2226
Zero-point vibrational energy (Hartree): 0.193302
Internal energy at 0 K (Hartree): -404.302439
Internal energy at 298.15 K (Hartree): -404.292538
Enthalpy at 298.15 K (Hartree): -404.291594
Free energy at 298.15 K (Hartree): -404.338564
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2022.490372414
Atomization energy at 298.15 K (kcal/mol): -2035.829958736
Atomization enthalpy at 298.15 K (kcal/mol): -2048.277854769
Atomization free energy at 298.15 K (kcal/mol): -1875.5396872851