Molecule SMILES: CC1C(C=O)N1C
Rotational constants A, B, C (GHz): 3.324, 2.54241, 2.20163
Dipole moment mu (Debye): 1.5462
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 706.9569
Zero-point vibrational energy (Hartree): 0.135102
Internal energy at 0 K (Hartree): -325.754527
Internal energy at 298.15 K (Hartree): -325.74683
Enthalpy at 298.15 K (Hartree): -325.745886
Free energy at 298.15 K (Hartree): -325.785862
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1487.05200293
Atomization energy at 298.15 K (kcal/mol): -1496.442047606
Atomization enthalpy at 298.15 K (kcal/mol): -1505.333222627
Atomization free energy at 298.15 K (kcal/mol): -1382.0917100451