Molecule SMILES: CCCc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.42124, 1.06189, 0.984
Dipole moment mu (Debye): 3.3909
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1228.1524
Zero-point vibrational energy (Hartree): 0.155633
Internal energy at 0 K (Hartree): -344.035813
Internal energy at 298.15 K (Hartree): -344.02774
Enthalpy at 298.15 K (Hartree): -344.026796
Free energy at 298.15 K (Hartree): -344.069704
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1747.442510061
Atomization energy at 298.15 K (kcal/mol): -1758.37434435
Atomization enthalpy at 298.15 K (kcal/mol): -1768.450883872
Atomization free energy at 298.15 K (kcal/mol): -1628.2214476421