Molecule SMILES: O=C1CC23COC12CN3
Rotational constants A, B, C (GHz): 2.65019, 1.73095, 1.58645
Dipole moment mu (Debye): 3.2248
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 913.1784
Zero-point vibrational energy (Hartree): 0.123969
Internal energy at 0 K (Hartree): -437.794647
Internal energy at 298.15 K (Hartree): -437.787369
Enthalpy at 298.15 K (Hartree): -437.786425
Free energy at 298.15 K (Hartree): -437.826328
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1568.1983292651
Atomization energy at 298.15 K (kcal/mol): -1577.851927721
Atomization enthalpy at 298.15 K (kcal/mol): -1586.741847724
Atomization free energy at 298.15 K (kcal/mol): -1458.3158557841