Molecule SMILES: O=C1OC23CN(C2)CC13
Rotational constants A, B, C (GHz): 3.7994, 1.50057, 1.32014
Dipole moment mu (Debye): 3.0514
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 955.5583
Zero-point vibrational energy (Hartree): 0.12685
Internal energy at 0 K (Hartree): -437.825011
Internal energy at 298.15 K (Hartree): -437.818697
Enthalpy at 298.15 K (Hartree): -437.817753
Free energy at 298.15 K (Hartree): -437.855625
Heat capacity at 298.15 K (cal/mol K): 25.959
Atomization energy at 0 K (kcal/mol): -1587.2520125411
Atomization energy at 298.15 K (kcal/mol): -1597.510529673
Atomization enthalpy at 298.15 K (kcal/mol): -1606.400449676
Atomization free energy at 298.15 K (kcal/mol): -1476.699986957