Molecule SMILES: OC1C2CNC(=O)C1N2
Rotational constants A, B, C (GHz): 2.3646, 1.69745, 1.60666
Dipole moment mu (Debye): 3.576
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 938.9174
Zero-point vibrational energy (Hartree): 0.139607
Internal energy at 0 K (Hartree): -455.15119
Internal energy at 298.15 K (Hartree): -455.143977
Enthalpy at 298.15 K (Hartree): -455.143033
Free energy at 298.15 K (Hartree): -455.182647
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1642.985479394
Atomization energy at 298.15 K (kcal/mol): -1653.5677911701
Atomization enthalpy at 298.15 K (kcal/mol): -1663.0507071781
Atomization free energy at 298.15 K (kcal/mol): -1525.968856092