Molecule SMILES: O=C1OCCC11CN1
Rotational constants A, B, C (GHz): 3.20321, 2.32082, 1.53567
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 814.0591
Zero-point vibrational energy (Hartree): 0.121159
Internal energy at 0 K (Hartree): -399.820508
Internal energy at 298.15 K (Hartree): -399.813826
Enthalpy at 298.15 K (Hartree): -399.812882
Free energy at 298.15 K (Hartree): -399.851511
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1488.2743904621
Atomization energy at 298.15 K (kcal/mol): -1497.412804029
Atomization enthalpy at 298.15 K (kcal/mol): -1505.710355536
Atomization free energy at 298.15 K (kcal/mol): -1387.093584284