Molecule SMILES: CC1COC2CC12C
Rotational constants A, B, C (GHz): 2.47218, 2.42416, 1.57241
Dipole moment mu (Debye): 1.5195
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 908.9283
Zero-point vibrational energy (Hartree): 0.177456
Internal energy at 0 K (Hartree): -349.001798
Internal energy at 298.15 K (Hartree): -348.993855
Enthalpy at 298.15 K (Hartree): -348.99291
Free energy at 298.15 K (Hartree): -349.033465
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1886.630281351
Atomization energy at 298.15 K (kcal/mol): -1899.421424807
Atomization enthalpy at 298.15 K (kcal/mol): -1910.68332883
Atomization free energy at 298.15 K (kcal/mol): -1753.00286731