Molecule SMILES: O=C1C2COC1CN2
Rotational constants A, B, C (GHz): 2.97561, 2.39512, 2.19336
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 719.2662
Zero-point vibrational energy (Hartree): 0.121741
Internal energy at 0 K (Hartree): -399.791874
Internal energy at 298.15 K (Hartree): -399.785703
Enthalpy at 298.15 K (Hartree): -399.784759
Free energy at 298.15 K (Hartree): -399.822126
Heat capacity at 298.15 K (cal/mol K): 24.011
Atomization energy at 0 K (kcal/mol): -1470.3062977561
Atomization energy at 298.15 K (kcal/mol): -1479.765368422
Atomization enthalpy at 298.15 K (kcal/mol): -1488.062919929
Atomization free energy at 298.15 K (kcal/mol): -1368.6542323191