Molecule SMILES: CC1(C)NC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.90848, 1.06018, 0.94661
Dipole moment mu (Debye): 4.8019
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1292.8552
Zero-point vibrational energy (Hartree): 0.133748
Internal energy at 0 K (Hartree): -418.007877
Internal energy at 298.15 K (Hartree): -417.998445
Enthalpy at 298.15 K (Hartree): -417.9975
Free energy at 298.15 K (Hartree): -418.042407
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1689.73113484
Atomization energy at 298.15 K (kcal/mol): -1698.9216316541
Atomization enthalpy at 298.15 K (kcal/mol): -1708.403920153
Atomization free energy at 298.15 K (kcal/mol): -1574.8988703671