Molecule SMILES: NC(=O)C1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.34013, 1.48211, 1.04184
Dipole moment mu (Debye): 2.1797
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1140.746
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -455.163889
Internal energy at 298.15 K (Hartree): -455.155068
Enthalpy at 298.15 K (Hartree): -455.154124
Free energy at 298.15 K (Hartree): -455.197756
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1650.954216185
Atomization energy at 298.15 K (kcal/mol): -1660.5274934891
Atomization enthalpy at 298.15 K (kcal/mol): -1670.010409497
Atomization free energy at 298.15 K (kcal/mol): -1535.449889573