Molecule SMILES: CC1(CCOC1)C1CO1
Rotational constants A, B, C (GHz): 2.86141, 1.21212, 1.17032
Dipole moment mu (Debye): 1.3224
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1185.0848
Zero-point vibrational energy (Hartree): 0.182956
Internal energy at 0 K (Hartree): -424.207194
Internal energy at 298.15 K (Hartree): -424.198381
Enthalpy at 298.15 K (Hartree): -424.197437
Free energy at 298.15 K (Hartree): -424.241288
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1974.9942162041
Atomization energy at 298.15 K (kcal/mol): -1988.127979574
Atomization enthalpy at 298.15 K (kcal/mol): -1999.982879602
Atomization free energy at 298.15 K (kcal/mol): -1833.506624429