Molecule SMILES: CC1CC2CCC1C2C
Rotational constants A, B, C (GHz): 2.1411, 1.65643, 1.37148
Dipole moment mu (Debye): 0.1508
Isotropic polarizability alpha (Bohr^3): 90.72
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3554
Electronic spatial extent r2 (Bohr^2): 1144.9293
Zero-point vibrational energy (Hartree): 0.232646
Internal energy at 0 K (Hartree): -352.389003
Internal energy at 298.15 K (Hartree): -352.380521
Enthalpy at 298.15 K (Hartree): -352.379577
Free energy at 298.15 K (Hartree): -352.421359
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -2361.747465683
Atomization energy at 298.15 K (kcal/mol): -2378.6444005261
Atomization enthalpy at 298.15 K (kcal/mol): -2392.871284574
Atomization free energy at 298.15 K (kcal/mol): -2192.9393870661