Molecule SMILES: CC1CC2C(C1)C2(C)C
Rotational constants A, B, C (GHz): 3.37741, 1.05625, 1.04846
Dipole moment mu (Debye): 0.1027
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1356.9118
Zero-point vibrational energy (Hartree): 0.229368
Internal energy at 0 K (Hartree): -352.370776
Internal energy at 298.15 K (Hartree): -352.361024
Enthalpy at 298.15 K (Hartree): -352.36008
Free energy at 298.15 K (Hartree): -352.404719
Heat capacity at 298.15 K (cal/mol K): 38.081
Atomization energy at 0 K (kcal/mol): -2350.30985914
Atomization energy at 298.15 K (kcal/mol): -2366.4098575531
Atomization enthalpy at 298.15 K (kcal/mol): -2380.636741601
Atomization free energy at 298.15 K (kcal/mol): -2182.4976373061