Molecule SMILES: NC(=O)C1CC(=O)CN1
Rotational constants A, B, C (GHz): 2.91523, 1.22384, 1.06687
Dipole moment mu (Debye): 4.1185
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1154.8568
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -455.196675
Internal energy at 298.15 K (Hartree): -455.18795
Enthalpy at 298.15 K (Hartree): -455.187006
Free energy at 298.15 K (Hartree): -455.230949
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1671.5277262591
Atomization energy at 298.15 K (kcal/mol): -1681.1612444271
Atomization enthalpy at 298.15 K (kcal/mol): -1690.644160435
Atomization free energy at 298.15 K (kcal/mol): -1556.27879581