Molecule SMILES: CCCCc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.24766, 0.64092, 0.61941
Dipole moment mu (Debye): 2.231
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1868.6439
Zero-point vibrational energy (Hartree): 0.184234
Internal energy at 0 K (Hartree): -383.302976
Internal energy at 298.15 K (Hartree): -383.293603
Enthalpy at 298.15 K (Hartree): -383.292659
Free energy at 298.15 K (Hartree): -383.338763
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -2010.8990261661
Atomization energy at 298.15 K (kcal/mol): -2023.6813844961
Atomization enthalpy at 298.15 K (kcal/mol): -2035.536284524
Atomization free energy at 298.15 K (kcal/mol): -1870.3696406341