Molecule SMILES: CC12CC1OCC2
Rotational constants A, B, C (GHz): 4.58747, 2.60341, 2.12855
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 686.5542
Zero-point vibrational energy (Hartree): 0.14951
Internal energy at 0 K (Hartree): -309.711468
Internal energy at 298.15 K (Hartree): -309.70496
Enthalpy at 298.15 K (Hartree): -309.704016
Free energy at 298.15 K (Hartree): -309.741379
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1608.6362642431
Atomization energy at 298.15 K (kcal/mol): -1619.6615973731
Atomization enthalpy at 298.15 K (kcal/mol): -1629.145768399
Atomization free energy at 298.15 K (kcal/mol): -1496.405024575