Molecule SMILES: CCC12CC1(CC)OC2
Rotational constants A, B, C (GHz): 3.14825, 1.02997, 0.90995
Dipole moment mu (Debye): 1.7113
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1433.451
Zero-point vibrational energy (Hartree): 0.20423
Internal energy at 0 K (Hartree): -388.263685
Internal energy at 298.15 K (Hartree): -388.253706
Enthalpy at 298.15 K (Hartree): -388.252762
Free energy at 298.15 K (Hartree): -388.298854
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -2146.7760599721
Atomization energy at 298.15 K (kcal/mol): -2160.9558808451
Atomization enthalpy at 298.15 K (kcal/mol): -2173.996772883
Atomization free energy at 298.15 K (kcal/mol): -1992.8481022721