Molecule SMILES: CN1C2C3CN(C23)C1=O
Rotational constants A, B, C (GHz): 2.88146, 1.91724, 1.41384
Dipole moment mu (Debye): 4.7381
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 933.9726
Zero-point vibrational energy (Hartree): 0.137877
Internal energy at 0 K (Hartree): -417.986021
Internal energy at 298.15 K (Hartree): -417.978767
Enthalpy at 298.15 K (Hartree): -417.977822
Free energy at 298.15 K (Hartree): -418.017806
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1676.016298136
Atomization energy at 298.15 K (kcal/mol): -1686.573509552
Atomization enthalpy at 298.15 K (kcal/mol): -1696.055798051
Atomization free energy at 298.15 K (kcal/mol): -1559.461521458