Molecule SMILES: CCC(C)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.5836, 0.94857, 0.81537
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1487.686
Zero-point vibrational energy (Hartree): 0.195078
Internal energy at 0 K (Hartree): -367.258927
Internal energy at 298.15 K (Hartree): -367.249385
Enthalpy at 298.15 K (Hartree): -367.248441
Free energy at 298.15 K (Hartree): -367.293829
Heat capacity at 298.15 K (cal/mol K): 36.09
Atomization energy at 0 K (kcal/mol): -2131.8620535691
Atomization energy at 298.15 K (kcal/mol): -2145.4275431311
Atomization enthalpy at 298.15 K (kcal/mol): -2157.875439164
Atomization free energy at 298.15 K (kcal/mol): -1984.3999486051