Molecule SMILES: OC12CCC1C1(CC1)C2
Rotational constants A, B, C (GHz): 2.89807, 1.40977, 1.16791
Dipole moment mu (Debye): 1.2375
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1139.8009
Zero-point vibrational energy (Hartree): 0.182106
Internal energy at 0 K (Hartree): -387.049625
Internal energy at 298.15 K (Hartree): -387.041093
Enthalpy at 298.15 K (Hartree): -387.040149
Free energy at 298.15 K (Hartree): -387.082919
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -2012.794103346
Atomization energy at 298.15 K (kcal/mol): -2026.1048242541
Atomization enthalpy at 298.15 K (kcal/mol): -2037.959724282
Atomization free energy at 298.15 K (kcal/mol): -1871.060528043