Molecule SMILES: N=C1OCC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.17401, 1.73277, 1.36798
Dipole moment mu (Debye): 4.0319
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 947.4161
Zero-point vibrational energy (Hartree): 0.138693
Internal energy at 0 K (Hartree): -417.906531
Internal energy at 298.15 K (Hartree): -417.899936
Enthalpy at 298.15 K (Hartree): -417.898992
Free energy at 298.15 K (Hartree): -417.937364
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1626.135607726
Atomization energy at 298.15 K (kcal/mol): -1637.106347573
Atomization enthalpy at 298.15 K (kcal/mol): -1646.589263581
Atomization free energy at 298.15 K (kcal/mol): -1508.98344248