Molecule SMILES: CCCCc1cnno1
Rotational constants A, B, C (GHz): 5.53571, 0.66794, 0.63666
Dipole moment mu (Debye): 4.2616
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1780.6171
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -419.201152
Internal energy at 298.15 K (Hartree): -419.19204
Enthalpy at 298.15 K (Hartree): -419.191096
Free energy at 298.15 K (Hartree): -419.23641
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1810.670316901
Atomization energy at 298.15 K (kcal/mol): -1821.8387220831
Atomization enthalpy at 298.15 K (kcal/mol): -1832.5076301011
Atomization free energy at 298.15 K (kcal/mol): -1682.9239172081