Molecule SMILES: CCCc1ncco1
Rotational constants A, B, C (GHz): 6.61231, 1.09154, 0.99985
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1194.2203
Zero-point vibrational energy (Hartree): 0.143201
Internal energy at 0 K (Hartree): -363.906862
Internal energy at 298.15 K (Hartree): -363.899089
Enthalpy at 298.15 K (Hartree): -363.898145
Free energy at 298.15 K (Hartree): -363.939958
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1678.795535497
Atomization energy at 298.15 K (kcal/mol): -1689.027069742
Atomization enthalpy at 298.15 K (kcal/mol): -1698.510613259
Atomization free energy at 298.15 K (kcal/mol): -1565.813167556