Molecule SMILES: NC(=O)C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.52085, 1.3698, 1.1333
Dipole moment mu (Debye): 2.6719
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1054.9563
Zero-point vibrational energy (Hartree): 0.123888
Internal energy at 0 K (Hartree): -437.837722
Internal energy at 298.15 K (Hartree): -437.83002
Enthalpy at 298.15 K (Hartree): -437.829076
Free energy at 298.15 K (Hartree): -437.870063
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1595.22827944
Atomization energy at 298.15 K (kcal/mol): -1604.6158140801
Atomization enthalpy at 298.15 K (kcal/mol): -1613.505734083
Atomization free energy at 298.15 K (kcal/mol): -1485.7599618991