Molecule SMILES: NC(=O)C(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.18556, 1.43782, 1.02055
Dipole moment mu (Debye): 3.1317
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1180.9983
Zero-point vibrational energy (Hartree): 0.134222
Internal energy at 0 K (Hartree): -455.149092
Internal energy at 298.15 K (Hartree): -455.139859
Enthalpy at 298.15 K (Hartree): -455.138914
Free energy at 298.15 K (Hartree): -455.183839
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1641.668965512
Atomization energy at 298.15 K (kcal/mol): -1650.983709108
Atomization enthalpy at 298.15 K (kcal/mol): -1660.465997607
Atomization free energy at 298.15 K (kcal/mol): -1526.71684682