Molecule SMILES: O=C1NC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.44846, 1.48058, 1.43421
Dipole moment mu (Debye): 3.4459
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 958.5215
Zero-point vibrational energy (Hartree): 0.138318
Internal energy at 0 K (Hartree): -417.897505
Internal energy at 298.15 K (Hartree): -417.890834
Enthalpy at 298.15 K (Hartree): -417.88989
Free energy at 298.15 K (Hartree): -417.928374
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1620.4717114921
Atomization energy at 298.15 K (kcal/mol): -1631.394760655
Atomization enthalpy at 298.15 K (kcal/mol): -1640.877676663
Atomization free energy at 298.15 K (kcal/mol): -1503.34213657