Molecule SMILES: CC1CCC2(C)CC12C
Rotational constants A, B, C (GHz): 2.31981, 1.55843, 1.1421
Dipole moment mu (Debye): 0.1904
Isotropic polarizability alpha (Bohr^3): 92.4
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1227.096
Zero-point vibrational energy (Hartree): 0.229128
Internal energy at 0 K (Hartree): -352.379561
Internal energy at 298.15 K (Hartree): -352.369912
Enthalpy at 298.15 K (Hartree): -352.368967
Free energy at 298.15 K (Hartree): -352.412911
Heat capacity at 298.15 K (cal/mol K): 38.516
Atomization energy at 0 K (kcal/mol): -2355.8225257051
Atomization energy at 298.15 K (kcal/mol): -2371.9871575451
Atomization enthalpy at 298.15 K (kcal/mol): -2386.213414084
Atomization free energy at 298.15 K (kcal/mol): -2187.6381910341