Molecule SMILES: CC1=CC(CC1)C1CC1
Rotational constants A, B, C (GHz): 3.93774, 0.90806, 0.77597
Dipole moment mu (Debye): 0.3269
Isotropic polarizability alpha (Bohr^3): 93.64
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1554.1558
Zero-point vibrational energy (Hartree): 0.206474
Internal energy at 0 K (Hartree): -351.166272
Internal energy at 298.15 K (Hartree): -351.157083
Enthalpy at 298.15 K (Hartree): -351.156138
Free energy at 298.15 K (Hartree): -351.200526
Heat capacity at 298.15 K (cal/mol K): 35.21
Atomization energy at 0 K (kcal/mol): -2222.324378518
Atomization energy at 298.15 K (kcal/mol): -2237.0005590101
Atomization enthalpy at 298.15 K (kcal/mol): -2250.040823539
Atomization free energy at 298.15 K (kcal/mol): -2068.0782737551