Molecule SMILES: CC1C2CC1C(C)OC2
Rotational constants A, B, C (GHz): 2.41194, 1.56368, 1.25888
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1142.8431
Zero-point vibrational energy (Hartree): 0.207142
Internal energy at 0 K (Hartree): -388.288564
Internal energy at 298.15 K (Hartree): -388.279851
Enthalpy at 298.15 K (Hartree): -388.278907
Free energy at 298.15 K (Hartree): -388.321768
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -2162.3878563831
Atomization energy at 298.15 K (kcal/mol): -2177.3621036501
Atomization enthalpy at 298.15 K (kcal/mol): -2190.402995688
Atomization free energy at 298.15 K (kcal/mol): -2007.2268434981