Molecule SMILES: NC(=O)C1OCC1C#N
Rotational constants A, B, C (GHz): 2.01746, 1.71402, 1.17063
Dipole moment mu (Debye): 4.5804
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1060.5789
Zero-point vibrational energy (Hartree): 0.112257
Internal energy at 0 K (Hartree): -453.960064
Internal energy at 298.15 K (Hartree): -453.951185
Enthalpy at 298.15 K (Hartree): -453.950241
Free energy at 298.15 K (Hartree): -453.995397
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1523.394814174
Atomization energy at 298.15 K (kcal/mol): -1531.154590468
Atomization enthalpy at 298.15 K (kcal/mol): -1539.451514466
Atomization free energy at 298.15 K (kcal/mol): -1422.181377528