Molecule SMILES: CC(=O)C1NC1(C)C#N
Rotational constants A, B, C (GHz): 3.02786, 1.07102, 0.95397
Dipole moment mu (Debye): 2.3666
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1275.4892
Zero-point vibrational energy (Hartree): 0.13362
Internal energy at 0 K (Hartree): -418.016612
Internal energy at 298.15 K (Hartree): -418.00706
Enthalpy at 298.15 K (Hartree): -418.006116
Free energy at 298.15 K (Hartree): -418.051356
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1695.212425955
Atomization energy at 298.15 K (kcal/mol): -1704.327621689
Atomization enthalpy at 298.15 K (kcal/mol): -1713.810537697
Atomization free energy at 298.15 K (kcal/mol): -1580.514448408