Molecule SMILES: O=C1CC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.56373, 0.98799, 0.86013
Dipole moment mu (Debye): 3.132
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1314.4947
Zero-point vibrational energy (Hartree): 0.137368
Internal energy at 0 K (Hartree): -418.025319
Internal energy at 298.15 K (Hartree): -418.017283
Enthalpy at 298.15 K (Hartree): -418.016339
Free energy at 298.15 K (Hartree): -418.058605
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1700.6761468181
Atomization energy at 298.15 K (kcal/mol): -1710.742646196
Atomization enthalpy at 298.15 K (kcal/mol): -1720.225562204
Atomization free energy at 298.15 K (kcal/mol): -1585.063261149