Molecule SMILES: C1C2C3OCC1C23
Rotational constants A, B, C (GHz): 4.56054, 3.64684, 2.90719
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 58.94
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 546.6478
Zero-point vibrational energy (Hartree): 0.127966
Internal energy at 0 K (Hartree): -308.483519
Internal energy at 298.15 K (Hartree): -308.478525
Enthalpy at 298.15 K (Hartree): -308.477581
Free energy at 298.15 K (Hartree): -308.511935
Heat capacity at 298.15 K (cal/mol K): 20.606
Atomization energy at 0 K (kcal/mol): -1465.938835116
Atomization energy at 298.15 K (kcal/mol): -1476.137111384
Atomization enthalpy at 298.15 K (kcal/mol): -1484.4352904
Atomization free energy at 298.15 K (kcal/mol): -1366.140431265