Molecule SMILES: CC1(C)CCC2COC12
Rotational constants A, B, C (GHz): 2.49046, 1.60735, 1.30508
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1109.7151
Zero-point vibrational energy (Hartree): 0.206724
Internal energy at 0 K (Hartree): -388.299286
Internal energy at 298.15 K (Hartree): -388.290518
Enthalpy at 298.15 K (Hartree): -388.289574
Free energy at 298.15 K (Hartree): -388.332097
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -2169.1160078811
Atomization energy at 298.15 K (kcal/mol): -2184.0557421531
Atomization enthalpy at 298.15 K (kcal/mol): -2197.096634191
Atomization free energy at 298.15 K (kcal/mol): -2013.708383959