Molecule SMILES: O=C1NC23CN(C2)CC13
Rotational constants A, B, C (GHz): 3.72127, 1.49006, 1.3091
Dipole moment mu (Debye): 2.5464
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 974.9859
Zero-point vibrational energy (Hartree): 0.139337
Internal energy at 0 K (Hartree): -417.947479
Internal energy at 298.15 K (Hartree): -417.941001
Enthalpy at 298.15 K (Hartree): -417.940056
Free energy at 298.15 K (Hartree): -417.978189
Heat capacity at 298.15 K (cal/mol K): 26.988
Atomization energy at 0 K (kcal/mol): -1651.830846258
Atomization energy at 298.15 K (kcal/mol): -1662.875004658
Atomization enthalpy at 298.15 K (kcal/mol): -1672.357293157
Atomization free energy at 298.15 K (kcal/mol): -1534.601497405