Molecule SMILES: CC1C2CCC1(C)C2C
Rotational constants A, B, C (GHz): 1.99738, 1.58251, 1.43649
Dipole moment mu (Debye): 0.1355
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3582
Electronic spatial extent r2 (Bohr^2): 1163.9932
Zero-point vibrational energy (Hartree): 0.229877
Internal energy at 0 K (Hartree): -352.363304
Internal energy at 298.15 K (Hartree): -352.353949
Enthalpy at 298.15 K (Hartree): -352.353004
Free energy at 298.15 K (Hartree): -352.396348
Heat capacity at 298.15 K (cal/mol K): 37.553
Atomization energy at 0 K (kcal/mol): -2345.6211118921
Atomization energy at 298.15 K (kcal/mol): -2361.9702313781
Atomization enthalpy at 298.15 K (kcal/mol): -2376.196487917
Atomization free energy at 298.15 K (kcal/mol): -2177.244759467