Molecule SMILES: CC1NC1(CC#N)C=O
Rotational constants A, B, C (GHz): 2.16509, 1.31955, 0.94125
Dipole moment mu (Debye): 4.9263
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1256.1292
Zero-point vibrational energy (Hartree): 0.134236
Internal energy at 0 K (Hartree): -418.011174
Internal energy at 298.15 K (Hartree): -418.001774
Enthalpy at 298.15 K (Hartree): -418.00083
Free energy at 298.15 K (Hartree): -418.046117
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1691.800032013
Atomization energy at 298.15 K (kcal/mol): -1701.0106091151
Atomization enthalpy at 298.15 K (kcal/mol): -1710.493525123
Atomization free energy at 298.15 K (kcal/mol): -1577.226928757