Molecule SMILES: CC1(O)C2CCC1CC2
Rotational constants A, B, C (GHz): 2.18421, 1.91272, 1.53338
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1025.8645
Zero-point vibrational energy (Hartree): 0.208546
Internal energy at 0 K (Hartree): -388.318881
Internal energy at 298.15 K (Hartree): -388.310685
Enthalpy at 298.15 K (Hartree): -388.309741
Free energy at 298.15 K (Hartree): -388.350663
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -2181.412046736
Atomization energy at 298.15 K (kcal/mol): -2196.710716156
Atomization enthalpy at 298.15 K (kcal/mol): -2209.751608194
Atomization free energy at 298.15 K (kcal/mol): -2025.358716053