Molecule SMILES: C1CC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.53788, 1.51053, 1.46654
Dipole moment mu (Debye): 0.1863
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3595
Electronic spatial extent r2 (Bohr^2): 963.1408
Zero-point vibrational energy (Hartree): 0.178917
Internal energy at 0 K (Hartree): -311.808153
Internal energy at 298.15 K (Hartree): -311.801103
Enthalpy at 298.15 K (Hartree): -311.800159
Free energy at 298.15 K (Hartree): -311.839644
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1901.792153809
Atomization energy at 298.15 K (kcal/mol): -1915.1442903111
Atomization enthalpy at 298.15 K (kcal/mol): -1926.406821843
Atomization free energy at 298.15 K (kcal/mol): -1768.3103218561