Molecule SMILES: CC1NC1(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.83423, 1.17102, 0.99545
Dipole moment mu (Debye): 3.152
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1230.3904
Zero-point vibrational energy (Hartree): 0.133918
Internal energy at 0 K (Hartree): -418.012538
Internal energy at 298.15 K (Hartree): -418.002967
Enthalpy at 298.15 K (Hartree): -418.002023
Free energy at 298.15 K (Hartree): -418.047228
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1692.655954289
Atomization energy at 298.15 K (kcal/mol): -1701.7592273521
Atomization enthalpy at 298.15 K (kcal/mol): -1711.24214336
Atomization free energy at 298.15 K (kcal/mol): -1577.9240912561