Molecule SMILES: CCC1(C)C2COC12
Rotational constants A, B, C (GHz): 3.11493, 1.81273, 1.43637
Dipole moment mu (Debye): 1.6123
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 968.9987
Zero-point vibrational energy (Hartree): 0.176373
Internal energy at 0 K (Hartree): -348.963956
Internal energy at 298.15 K (Hartree): -348.955624
Enthalpy at 298.15 K (Hartree): -348.95468
Free energy at 298.15 K (Hartree): -348.996742
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1862.884085773
Atomization energy at 298.15 K (kcal/mol): -1875.4311282281
Atomization enthalpy at 298.15 K (kcal/mol): -1886.69365976
Atomization free energy at 298.15 K (kcal/mol): -1729.958854303