Molecule SMILES: C1C2C3COC2C13
Rotational constants A, B, C (GHz): 6.06457, 2.99345, 2.67345
Dipole moment mu (Debye): 1.486
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.1082
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 565.297
Zero-point vibrational energy (Hartree): 0.127975
Internal energy at 0 K (Hartree): -308.470796
Internal energy at 298.15 K (Hartree): -308.465936
Enthalpy at 298.15 K (Hartree): -308.464992
Free energy at 298.15 K (Hartree): -308.499088
Heat capacity at 298.15 K (cal/mol K): 20.186
Atomization energy at 0 K (kcal/mol): -1457.955038109
Atomization energy at 298.15 K (kcal/mol): -1468.237400583
Atomization enthalpy at 298.15 K (kcal/mol): -1476.535579599
Atomization free energy at 298.15 K (kcal/mol): -1358.078823142