Molecule SMILES: CC1OCC2CC12C
Rotational constants A, B, C (GHz): 2.53406, 2.43368, 1.60065
Dipole moment mu (Debye): 1.4791
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 900.4715
Zero-point vibrational energy (Hartree): 0.177451
Internal energy at 0 K (Hartree): -349.011027
Internal energy at 298.15 K (Hartree): -349.003108
Enthalpy at 298.15 K (Hartree): -349.002164
Free energy at 298.15 K (Hartree): -349.04264
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1892.421561912
Atomization energy at 298.15 K (kcal/mol): -1905.227765584
Atomization enthalpy at 298.15 K (kcal/mol): -1916.490297116
Atomization free energy at 298.15 K (kcal/mol): -1758.760262385