Molecule SMILES: CC1OCC2CC12
Rotational constants A, B, C (GHz): 4.41247, 2.79721, 2.08613
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 683.1543
Zero-point vibrational energy (Hartree): 0.14991
Internal energy at 0 K (Hartree): -309.71738
Internal energy at 298.15 K (Hartree): -309.711022
Enthalpy at 298.15 K (Hartree): -309.710078
Free energy at 298.15 K (Hartree): -309.747226
Heat capacity at 298.15 K (cal/mol K): 24.883
Atomization energy at 0 K (kcal/mol): -1612.346097451
Atomization energy at 298.15 K (kcal/mol): -1623.465556931
Atomization enthalpy at 298.15 K (kcal/mol): -1632.949727957
Atomization free energy at 298.15 K (kcal/mol): -1500.074069698