Molecule SMILES: O=C1NCC1C1CN1
Rotational constants A, B, C (GHz): 3.97527, 1.50644, 1.1605
Dipole moment mu (Debye): 3.0755
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1002.0357
Zero-point vibrational energy (Hartree): 0.131805
Internal energy at 0 K (Hartree): -379.909102
Internal energy at 298.15 K (Hartree): -379.901545
Enthalpy at 298.15 K (Hartree): -379.900601
Free energy at 298.15 K (Hartree): -379.941748
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1531.596984313
Atomization energy at 298.15 K (kcal/mol): -1541.0748802491
Atomization enthalpy at 298.15 K (kcal/mol): -1549.965427761
Atomization free energy at 298.15 K (kcal/mol): -1424.709611289