Molecule SMILES: CC12CC(C1)CCC2O
Rotational constants A, B, C (GHz): 2.14953, 1.8619, 1.31679
Dipole moment mu (Debye): 1.5396
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1087.9935
Zero-point vibrational energy (Hartree): 0.207593
Internal energy at 0 K (Hartree): -388.296982
Internal energy at 298.15 K (Hartree): -388.288426
Enthalpy at 298.15 K (Hartree): -388.287482
Free energy at 298.15 K (Hartree): -388.329356
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -2167.6702271451
Atomization energy at 298.15 K (kcal/mol): -2182.7429933251
Atomization enthalpy at 298.15 K (kcal/mol): -2195.783885363
Atomization free energy at 298.15 K (kcal/mol): -2011.9883817901