Molecule SMILES: CC1C2CC(C)C1C2O
Rotational constants A, B, C (GHz): 2.39033, 1.44523, 1.21665
Dipole moment mu (Debye): 1.2749
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1175.0539
Zero-point vibrational energy (Hartree): 0.206906
Internal energy at 0 K (Hartree): -388.280624
Internal energy at 298.15 K (Hartree): -388.271698
Enthalpy at 298.15 K (Hartree): -388.270754
Free energy at 298.15 K (Hartree): -388.313363
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -2157.4054349231
Atomization energy at 298.15 K (kcal/mol): -2172.2460227731
Atomization enthalpy at 298.15 K (kcal/mol): -2185.286914811
Atomization free energy at 298.15 K (kcal/mol): -2001.9526303531