Molecule SMILES: CCCOC1CC1O
Rotational constants A, B, C (GHz): 4.81629, 0.95159, 0.86994
Dipole moment mu (Debye): 1.7726
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1390.3122
Zero-point vibrational energy (Hartree): 0.175154
Internal energy at 0 K (Hartree): -386.111635
Internal energy at 298.15 K (Hartree): -386.102346
Enthalpy at 298.15 K (Hartree): -386.101402
Free energy at 298.15 K (Hartree): -386.146251
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1818.878134621
Atomization energy at 298.15 K (kcal/mol): -1830.824023454
Atomization enthalpy at 298.15 K (kcal/mol): -1842.086554986
Atomization free energy at 298.15 K (kcal/mol): -1686.845220949