Molecule SMILES: CN1CC2C(O)CN=C12
Rotational constants A, B, C (GHz): 2.9464, 1.44205, 1.23445
Dipole moment mu (Debye): 1.8151
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1085.4345
Zero-point vibrational energy (Hartree): 0.160575
Internal energy at 0 K (Hartree): -419.178685
Internal energy at 298.15 K (Hartree): -419.170388
Enthalpy at 298.15 K (Hartree): -419.169444
Free energy at 298.15 K (Hartree): -419.211488
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1796.572072198
Atomization energy at 298.15 K (kcal/mol): -1808.251897215
Atomization enthalpy at 298.15 K (kcal/mol): -1818.920805233
Atomization free energy at 298.15 K (kcal/mol): -1667.28513791