Molecule SMILES: CC1(OC1C#N)C(N)=O
Rotational constants A, B, C (GHz): 3.31459, 1.10135, 0.98137
Dipole moment mu (Debye): 3.8113
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1194.4627
Zero-point vibrational energy (Hartree): 0.11084
Internal energy at 0 K (Hartree): -453.972454
Internal energy at 298.15 K (Hartree): -453.963388
Enthalpy at 298.15 K (Hartree): -453.962444
Free energy at 298.15 K (Hartree): -454.006418
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1531.1696506841
Atomization energy at 298.15 K (kcal/mol): -1538.812082795
Atomization enthalpy at 298.15 K (kcal/mol): -1547.109006793
Atomization free energy at 298.15 K (kcal/mol): -1429.097154217