Molecule SMILES: O=C1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.79317, 1.86937, 1.70703
Dipole moment mu (Debye): 3.1446
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 779.5937
Zero-point vibrational energy (Hartree): 0.11896
Internal energy at 0 K (Hartree): -362.518514
Internal energy at 298.15 K (Hartree): -362.512385
Enthalpy at 298.15 K (Hartree): -362.511441
Free energy at 298.15 K (Hartree): -362.548583
Heat capacity at 298.15 K (cal/mol K): 24.631
Atomization energy at 0 K (kcal/mol): -1435.446290279
Atomization energy at 298.15 K (kcal/mol): -1444.932343832
Atomization enthalpy at 298.15 K (kcal/mol): -1453.229895339
Atomization free energy at 298.15 K (kcal/mol): -1333.9354143671