Molecule SMILES: CCC12CC1(C)OC2C
Rotational constants A, B, C (GHz): 2.1028, 1.45547, 1.0949
Dipole moment mu (Debye): 1.6777
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1266.3115
Zero-point vibrational energy (Hartree): 0.203517
Internal energy at 0 K (Hartree): -388.271559
Internal energy at 298.15 K (Hartree): -388.261505
Enthalpy at 298.15 K (Hartree): -388.260561
Free energy at 298.15 K (Hartree): -388.306148
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -2151.7170658381
Atomization energy at 298.15 K (kcal/mol): -2165.8498235361
Atomization enthalpy at 298.15 K (kcal/mol): -2178.890715574
Atomization free energy at 298.15 K (kcal/mol): -1997.4251529181