Molecule SMILES: C1C2C1C1CC2C=C1
Rotational constants A, B, C (GHz): 3.44071, 2.49886, 2.44778
Dipole moment mu (Debye): 0.2039
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 709.5524
Zero-point vibrational energy (Hartree): 0.157852
Internal energy at 0 K (Hartree): -310.649682
Internal energy at 298.15 K (Hartree): -310.644146
Enthalpy at 298.15 K (Hartree): -310.643202
Free energy at 298.15 K (Hartree): -310.678748
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1802.692794984
Atomization energy at 298.15 K (kcal/mol): -1815.217874624
Atomization enthalpy at 298.15 K (kcal/mol): -1825.294414146
Atomization free energy at 298.15 K (kcal/mol): -1681.060215478