Molecule SMILES: CCC1CC(C)CC1C
Rotational constants A, B, C (GHz): 2.16476, 1.14118, 0.83268
Dipole moment mu (Debye): 0.1686
Isotropic polarizability alpha (Bohr^3): 95.75
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3701
Electronic spatial extent r2 (Bohr^2): 1552.251
Zero-point vibrational energy (Hartree): 0.25262
Internal energy at 0 K (Hartree): -353.588461
Internal energy at 298.15 K (Hartree): -353.577917
Enthalpy at 298.15 K (Hartree): -353.576973
Free energy at 298.15 K (Hartree): -353.624409
Heat capacity at 298.15 K (cal/mol K): 40.256
Atomization energy at 0 K (kcal/mol): -2486.566535891
Atomization energy at 298.15 K (kcal/mol): -2503.9466526641
Atomization enthalpy at 298.15 K (kcal/mol): -2519.359528722
Atomization free energy at 298.15 K (kcal/mol): -2306.6415078301