Molecule SMILES: O=C(C#N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.09571, 0.99825, 0.84806
Dipole moment mu (Debye): 3.7524
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.1429
HOMO-LUMO gap (Hartree): 0.1432
Electronic spatial extent r2 (Bohr^2): 1257.9427
Zero-point vibrational energy (Hartree): 0.074803
Internal energy at 0 K (Hartree): -472.607973
Internal energy at 298.15 K (Hartree): -472.599464
Enthalpy at 298.15 K (Hartree): -472.59852
Free energy at 298.15 K (Hartree): -472.64273
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1315.0681012641
Atomization energy at 298.15 K (kcal/mol): -1320.394397656
Atomization enthalpy at 298.15 K (kcal/mol): -1326.912333639
Atomization free energy at 298.15 K (kcal/mol): -1233.601745339