Molecule SMILES: CC1(CO)NC1C#N
Rotational constants A, B, C (GHz): 3.75842, 1.40753, 1.20081
Dipole moment mu (Debye): 6.2426
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1013.0733
Zero-point vibrational energy (Hartree): 0.129626
Internal energy at 0 K (Hartree): -379.907684
Internal energy at 298.15 K (Hartree): -379.899084
Enthalpy at 298.15 K (Hartree): -379.898139
Free energy at 298.15 K (Hartree): -379.940618
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1530.707176551
Atomization energy at 298.15 K (kcal/mol): -1539.5305806
Atomization enthalpy at 298.15 K (kcal/mol): -1548.420500603
Atomization free energy at 298.15 K (kcal/mol): -1424.000526119