Molecule SMILES: CCC1CC(C)C1C
Rotational constants A, B, C (GHz): 3.55012, 1.26128, 1.0564
Dipole moment mu (Debye): 0.1282
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3548
Electronic spatial extent r2 (Bohr^2): 1254.1362
Zero-point vibrational energy (Hartree): 0.222833
Internal energy at 0 K (Hartree): -314.275307
Internal energy at 298.15 K (Hartree): -314.265672
Enthalpy at 298.15 K (Hartree): -314.264728
Free energy at 298.15 K (Hartree): -314.309259
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -2194.250253367
Atomization energy at 298.15 K (kcal/mol): -2209.5344900801
Atomization enthalpy at 298.15 K (kcal/mol): -2223.169005632
Atomization free energy at 298.15 K (kcal/mol): -2035.570797519