Molecule SMILES: O=C1COCC2CN12
Rotational constants A, B, C (GHz): 3.20424, 2.4848, 1.60495
Dipole moment mu (Debye): 3.6458
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 783.8221
Zero-point vibrational energy (Hartree): 0.120558
Internal energy at 0 K (Hartree): -399.790041
Internal energy at 298.15 K (Hartree): -399.783525
Enthalpy at 298.15 K (Hartree): -399.782581
Free energy at 298.15 K (Hartree): -399.820856
Heat capacity at 298.15 K (cal/mol K): 24.703
Atomization energy at 0 K (kcal/mol): -1469.156073759
Atomization energy at 298.15 K (kcal/mol): -1478.39865382
Atomization enthalpy at 298.15 K (kcal/mol): -1486.696205327
Atomization free energy at 298.15 K (kcal/mol): -1367.857295889