Molecule SMILES: CCCC1NC11COC1
Rotational constants A, B, C (GHz): 4.54261, 0.72473, 0.68287
Dipole moment mu (Debye): 2.0146
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1735.8436
Zero-point vibrational energy (Hartree): 0.193598
Internal energy at 0 K (Hartree): -404.303429
Internal energy at 298.15 K (Hartree): -404.293781
Enthalpy at 298.15 K (Hartree): -404.292837
Free energy at 298.15 K (Hartree): -404.338749
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -2023.111606324
Atomization energy at 298.15 K (kcal/mol): -2036.6099524231
Atomization enthalpy at 298.15 K (kcal/mol): -2049.057848456
Atomization free energy at 298.15 K (kcal/mol): -1875.65577645