Molecule SMILES: NC(=O)C1(N)COC1=O
Rotational constants A, B, C (GHz): 2.41355, 1.51701, 1.28299
Dipole moment mu (Debye): 1.7223
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1017.401
Zero-point vibrational energy (Hartree): 0.112806
Internal energy at 0 K (Hartree): -491.127401
Internal energy at 298.15 K (Hartree): -491.118619
Enthalpy at 298.15 K (Hartree): -491.117675
Free energy at 298.15 K (Hartree): -491.161475
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1491.724434944
Atomization energy at 298.15 K (kcal/mol): -1499.544452102
Atomization enthalpy at 298.15 K (kcal/mol): -1507.8413761
Atomization free energy at 298.15 K (kcal/mol): -1389.464940795