Molecule SMILES: CC1(CN1)C(O)C#N
Rotational constants A, B, C (GHz): 3.15651, 1.78835, 1.35197
Dipole moment mu (Debye): 4.8254
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 924.4206
Zero-point vibrational energy (Hartree): 0.130267
Internal energy at 0 K (Hartree): -379.906936
Internal energy at 298.15 K (Hartree): -379.898835
Enthalpy at 298.15 K (Hartree): -379.89789
Free energy at 298.15 K (Hartree): -379.939299
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1530.237799819
Atomization energy at 298.15 K (kcal/mol): -1539.3743308591
Atomization enthalpy at 298.15 K (kcal/mol): -1548.264250862
Atomization free energy at 298.15 K (kcal/mol): -1423.172841748