Molecule SMILES: O=CCOCC1CN1
Rotational constants A, B, C (GHz): 9.2115, 0.72088, 0.69567
Dipole moment mu (Debye): 3.0799
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1560.5219
Zero-point vibrational energy (Hartree): 0.139952
Internal energy at 0 K (Hartree): -400.958374
Internal energy at 298.15 K (Hartree): -400.949519
Enthalpy at 298.15 K (Hartree): -400.948574
Free energy at 298.15 K (Hartree): -400.993527
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1574.4439263421
Atomization energy at 298.15 K (kcal/mol): -1583.99586834
Atomization enthalpy at 298.15 K (kcal/mol): -1593.478784348
Atomization free energy at 298.15 K (kcal/mol): -1462.496320742