Molecule SMILES: CC(=O)C1CN1CC#N
Rotational constants A, B, C (GHz): 4.18361, 0.87665, 0.80898
Dipole moment mu (Debye): 5.4431
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1418.396
Zero-point vibrational energy (Hartree): 0.133984
Internal energy at 0 K (Hartree): -418.004097
Internal energy at 298.15 K (Hartree): -417.994781
Enthalpy at 298.15 K (Hartree): -417.993837
Free energy at 298.15 K (Hartree): -418.039203
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1687.35915082
Atomization energy at 298.15 K (kcal/mol): -1696.622438678
Atomization enthalpy at 298.15 K (kcal/mol): -1706.105354686
Atomization free energy at 298.15 K (kcal/mol): -1572.888331531