Molecule SMILES: CC12CC1COC2
Rotational constants A, B, C (GHz): 4.59453, 2.61551, 2.14475
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 682.8931
Zero-point vibrational energy (Hartree): 0.14979
Internal energy at 0 K (Hartree): -309.716094
Internal energy at 298.15 K (Hartree): -309.709648
Enthalpy at 298.15 K (Hartree): -309.708704
Free energy at 298.15 K (Hartree): -309.745933
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1611.539120877
Atomization energy at 298.15 K (kcal/mol): -1622.6033595651
Atomization enthalpy at 298.15 K (kcal/mol): -1632.087530591
Atomization free energy at 298.15 K (kcal/mol): -1499.262700561