Molecule SMILES: NC(=O)N1CC1C1CO1
Rotational constants A, B, C (GHz): 2.87978, 1.17629, 0.9878
Dipole moment mu (Debye): 3.2149
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1211.871
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -455.12628
Internal energy at 298.15 K (Hartree): -455.117548
Enthalpy at 298.15 K (Hartree): -455.116604
Free energy at 298.15 K (Hartree): -455.1607
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1627.354230204
Atomization energy at 298.15 K (kcal/mol): -1636.983355809
Atomization enthalpy at 298.15 K (kcal/mol): -1646.466271817
Atomization free energy at 298.15 K (kcal/mol): -1512.196916069