Molecule SMILES: NC(CO)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.73534, 1.14728, 0.94033
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1247.8884
Zero-point vibrational energy (Hartree): 0.135499
Internal energy at 0 K (Hartree): -455.114589
Internal energy at 298.15 K (Hartree): -455.105395
Enthalpy at 298.15 K (Hartree): -455.104451
Free energy at 298.15 K (Hartree): -455.148833
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1620.0180224851
Atomization energy at 298.15 K (kcal/mol): -1629.357238932
Atomization enthalpy at 298.15 K (kcal/mol): -1638.84015494
Atomization free energy at 298.15 K (kcal/mol): -1504.750266766