Molecule SMILES: CC(=O)C1CC(N1)C#N
Rotational constants A, B, C (GHz): 4.95071, 0.86444, 0.80446
Dipole moment mu (Debye): 5.1281
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1404.744
Zero-point vibrational energy (Hartree): 0.135245
Internal energy at 0 K (Hartree): -418.016859
Internal energy at 298.15 K (Hartree): -418.00776
Enthalpy at 298.15 K (Hartree): -418.006815
Free energy at 298.15 K (Hartree): -418.051766
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1695.3674206781
Atomization energy at 298.15 K (kcal/mol): -1704.7668779891
Atomization enthalpy at 298.15 K (kcal/mol): -1714.249166488
Atomization free energy at 298.15 K (kcal/mol): -1580.771727098