Molecule SMILES: CCC1C2CC1(C2)OC
Rotational constants A, B, C (GHz): 2.30202, 1.32728, 1.01013
Dipole moment mu (Debye): 1.1921
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1310.0103
Zero-point vibrational energy (Hartree): 0.205351
Internal energy at 0 K (Hartree): -388.237278
Internal energy at 298.15 K (Hartree): -388.227827
Enthalpy at 298.15 K (Hartree): -388.226883
Free energy at 298.15 K (Hartree): -388.271794
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -2130.2054298091
Atomization energy at 298.15 K (kcal/mol): -2144.7165754341
Atomization enthalpy at 298.15 K (kcal/mol): -2157.757467472
Atomization free energy at 298.15 K (kcal/mol): -1975.8677087321