Molecule SMILES: CCC1OC2(C)COC12
Rotational constants A, B, C (GHz): 2.95309, 1.2585, 1.05613
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1246.359
Zero-point vibrational energy (Hartree): 0.181179
Internal energy at 0 K (Hartree): -424.198186
Internal energy at 298.15 K (Hartree): -424.189061
Enthalpy at 298.15 K (Hartree): -424.188117
Free energy at 298.15 K (Hartree): -424.23202
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1969.3416151321
Atomization energy at 298.15 K (kcal/mol): -1982.279595694
Atomization enthalpy at 298.15 K (kcal/mol): -1994.134495722
Atomization free energy at 298.15 K (kcal/mol): -1827.690871017