Molecule SMILES: C1C23COC12CCC3
Rotational constants A, B, C (GHz): 3.67398, 2.1818, 1.95566
Dipole moment mu (Debye): 1.8431
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 778.9434
Zero-point vibrational energy (Hartree): 0.156178
Internal energy at 0 K (Hartree): -347.761319
Internal energy at 298.15 K (Hartree): -347.754987
Enthalpy at 298.15 K (Hartree): -347.754043
Free energy at 298.15 K (Hartree): -347.791293
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1736.0701644541
Atomization energy at 298.15 K (kcal/mol): -1748.0951194211
Atomization enthalpy at 298.15 K (kcal/mol): -1758.171658943
Atomization free energy at 298.15 K (kcal/mol): -1614.751339448