Molecule SMILES: CC1(OC(=O)C1N)C#N
Rotational constants A, B, C (GHz): 2.48776, 1.33292, 1.16223
Dipole moment mu (Debye): 4.0929
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1098.6027
Zero-point vibrational energy (Hartree): 0.111429
Internal energy at 0 K (Hartree): -453.974433
Internal energy at 298.15 K (Hartree): -453.965465
Enthalpy at 298.15 K (Hartree): -453.964521
Free energy at 298.15 K (Hartree): -454.008198
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1532.4114909951
Atomization energy at 298.15 K (kcal/mol): -1540.115418988
Atomization enthalpy at 298.15 K (kcal/mol): -1548.412342986
Atomization free energy at 298.15 K (kcal/mol): -1430.214120237