Molecule SMILES: CC12CC1(CCO)OC2
Rotational constants A, B, C (GHz): 3.23131, 0.93347, 0.8432
Dipole moment mu (Debye): 1.145
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1457.4821
Zero-point vibrational energy (Hartree): 0.180669
Internal energy at 0 K (Hartree): -424.184317
Internal energy at 298.15 K (Hartree): -424.174545
Enthalpy at 298.15 K (Hartree): -424.173601
Free energy at 298.15 K (Hartree): -424.219314
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1960.6386928111
Atomization energy at 298.15 K (kcal/mol): -1973.1706750501
Atomization enthalpy at 298.15 K (kcal/mol): -1985.0255750781
Atomization free energy at 298.15 K (kcal/mol): -1819.7177416631