Molecule SMILES: c1c(=O)occ(n1)N
Rotational constants A, B, C (GHz): 5.80834, 1.62812, 1.27336
Dipole moment mu (Debye): 4.3771
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1359
Electronic spatial extent r2 (Bohr^2): 867.2704
Zero-point vibrational energy (Hartree): 0.084855
Internal energy at 0 K (Hartree): -414.696169
Internal energy at 298.15 K (Hartree): -414.689575
Enthalpy at 298.15 K (Hartree): -414.68863
Free energy at 298.15 K (Hartree): -414.726919
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1261.988997481
Atomization energy at 298.15 K (kcal/mol): -1268.516346099
Atomization enthalpy at 298.15 K (kcal/mol): -1275.034282082
Atomization free energy at 298.15 K (kcal/mol): -1180.397767265