Molecule SMILES: C1C2C3C1C21CCC=C31
Rotational constants A, B, C (GHz): 3.99876, 1.56724, 1.31965
Dipole moment mu (Debye): 0.5693
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1003.5878
Zero-point vibrational energy (Hartree): 0.161451
Internal energy at 0 K (Hartree): -348.660653
Internal energy at 298.15 K (Hartree): -348.653925
Enthalpy at 298.15 K (Hartree): -348.652981
Free energy at 298.15 K (Hartree): -348.69168
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1905.7291452751
Atomization energy at 298.15 K (kcal/mol): -1918.3954144401
Atomization enthalpy at 298.15 K (kcal/mol): -1929.064322458
Atomization free energy at 298.15 K (kcal/mol): -1776.1999925131