Molecule SMILES: CC1C2C(C1O)C2(C)C
Rotational constants A, B, C (GHz): 2.79877, 1.14767, 1.06778
Dipole moment mu (Debye): 1.575
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1302.3766
Zero-point vibrational energy (Hartree): 0.204146
Internal energy at 0 K (Hartree): -388.266695
Internal energy at 298.15 K (Hartree): -388.256837
Enthalpy at 298.15 K (Hartree): -388.255893
Free energy at 298.15 K (Hartree): -388.300446
Heat capacity at 298.15 K (cal/mol K): 38.387
Atomization energy at 0 K (kcal/mol): -2148.6648620621
Atomization energy at 298.15 K (kcal/mol): -2162.9206115241
Atomization enthalpy at 298.15 K (kcal/mol): -2175.961503562
Atomization free energy at 298.15 K (kcal/mol): -1993.8470966001