Molecule SMILES: O=C1CC2NC2CN1
Rotational constants A, B, C (GHz): 4.20167, 1.82672, 1.38082
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 871.8411
Zero-point vibrational energy (Hartree): 0.133801
Internal energy at 0 K (Hartree): -379.936737
Internal energy at 298.15 K (Hartree): -379.929954
Enthalpy at 298.15 K (Hartree): -379.92901
Free energy at 298.15 K (Hartree): -379.968134
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1548.938195528
Atomization energy at 298.15 K (kcal/mol): -1558.9017834301
Atomization enthalpy at 298.15 K (kcal/mol): -1567.792330942
Atomization free energy at 298.15 K (kcal/mol): -1441.267063763