Molecule SMILES: CCCCc1ncco1
Rotational constants A, B, C (GHz): 5.33786, 0.68474, 0.65171
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1778.4793
Zero-point vibrational energy (Hartree): 0.171615
Internal energy at 0 K (Hartree): -403.195347
Internal energy at 298.15 K (Hartree): -403.186231
Enthalpy at 298.15 K (Hartree): -403.185287
Free energy at 298.15 K (Hartree): -403.230722
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1955.6317985001
Atomization energy at 298.15 K (kcal/mol): -1967.6868738991
Atomization enthalpy at 298.15 K (kcal/mol): -1978.948777922
Atomization free energy at 298.15 K (kcal/mol): -1821.5814433931