Molecule SMILES: NC(=O)C1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.30625, 1.48331, 1.13539
Dipole moment mu (Debye): 6.4317
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1084.92
Zero-point vibrational energy (Hartree): 0.111629
Internal energy at 0 K (Hartree): -453.975483
Internal energy at 298.15 K (Hartree): -453.966616
Enthalpy at 298.15 K (Hartree): -453.965672
Free energy at 298.15 K (Hartree): -454.009068
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1533.070375445
Atomization energy at 298.15 K (kcal/mol): -1540.837681847
Atomization enthalpy at 298.15 K (kcal/mol): -1549.134605845
Atomization free energy at 298.15 K (kcal/mol): -1430.760053067