Molecule SMILES: NC(=O)CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.22917, 1.52773, 1.04534
Dipole moment mu (Debye): 2.0749
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1141.5414
Zero-point vibrational energy (Hartree): 0.135598
Internal energy at 0 K (Hartree): -455.165428
Internal energy at 298.15 K (Hartree): -455.156487
Enthalpy at 298.15 K (Hartree): -455.155543
Free energy at 298.15 K (Hartree): -455.199541
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1651.9199525361
Atomization energy at 298.15 K (kcal/mol): -1661.41792876
Atomization enthalpy at 298.15 K (kcal/mol): -1670.900844768
Atomization free energy at 298.15 K (kcal/mol): -1536.5699931381