Molecule SMILES: CCCOC12CC1OC2
Rotational constants A, B, C (GHz): 5.08568, 0.7228, 0.69461
Dipole moment mu (Debye): 2.2501
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1704.355
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -424.169801
Internal energy at 298.15 K (Hartree): -424.160333
Enthalpy at 298.15 K (Hartree): -424.159389
Free energy at 298.15 K (Hartree): -424.205085
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1951.5297721671
Atomization energy at 298.15 K (kcal/mol): -1964.252517142
Atomization enthalpy at 298.15 K (kcal/mol): -1976.10741717
Atomization free energy at 298.15 K (kcal/mol): -1810.788916102