Molecule SMILES: CC1OCOC2(C)CC12
Rotational constants A, B, C (GHz): 2.75179, 1.50093, 1.14323
Dipole moment mu (Debye): 1.8235
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1148.8706
Zero-point vibrational energy (Hartree): 0.182514
Internal energy at 0 K (Hartree): -424.224829
Internal energy at 298.15 K (Hartree): -424.216188
Enthalpy at 298.15 K (Hartree): -424.215244
Free energy at 298.15 K (Hartree): -424.257578
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1986.0603374191
Atomization energy at 298.15 K (kcal/mol): -1999.302032337
Atomization enthalpy at 298.15 K (kcal/mol): -2011.156932365
Atomization free energy at 298.15 K (kcal/mol): -1843.728746039