Molecule SMILES: COCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.2468, 1.03617, 0.91549
Dipole moment mu (Debye): 1.0069
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1405.4661
Zero-point vibrational energy (Hartree): 0.205587
Internal energy at 0 K (Hartree): -388.255164
Internal energy at 298.15 K (Hartree): -388.245709
Enthalpy at 298.15 K (Hartree): -388.244765
Free energy at 298.15 K (Hartree): -388.290563
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -2141.429055783
Atomization energy at 298.15 K (kcal/mol): -2155.937691372
Atomization enthalpy at 298.15 K (kcal/mol): -2168.97858341
Atomization free energy at 298.15 K (kcal/mol): -1987.6454251531