Molecule SMILES: C1C2C3CCOC2C13
Rotational constants A, B, C (GHz): 4.17553, 2.22831, 1.82348
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 777.1143
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -347.761861
Internal energy at 298.15 K (Hartree): -347.756027
Enthalpy at 298.15 K (Hartree): -347.755083
Free energy at 298.15 K (Hartree): -347.791441
Heat capacity at 298.15 K (cal/mol K): 24.64
Atomization energy at 0 K (kcal/mol): -1736.4102743321
Atomization energy at 298.15 K (kcal/mol): -1748.7477287811
Atomization enthalpy at 298.15 K (kcal/mol): -1758.824268303
Atomization free energy at 298.15 K (kcal/mol): -1614.8442107801