Molecule SMILES: CC1=CC2C3CC1C23
Rotational constants A, B, C (GHz): 4.19949, 2.07094, 1.72367
Dipole moment mu (Debye): 0.3296
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 821.0745
Zero-point vibrational energy (Hartree): 0.155758
Internal energy at 0 K (Hartree): -310.64687
Internal energy at 298.15 K (Hartree): -310.640396
Enthalpy at 298.15 K (Hartree): -310.639452
Free energy at 298.15 K (Hartree): -310.677052
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1800.928239676
Atomization energy at 298.15 K (kcal/mol): -1812.8647158741
Atomization enthalpy at 298.15 K (kcal/mol): -1822.941255396
Atomization free energy at 298.15 K (kcal/mol): -1679.995960214