Molecule SMILES: CC(=O)C1NC1CC#N
Rotational constants A, B, C (GHz): 4.16345, 0.84688, 0.77905
Dipole moment mu (Debye): 6.3123
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1460.3612
Zero-point vibrational energy (Hartree): 0.134521
Internal energy at 0 K (Hartree): -418.014139
Internal energy at 298.15 K (Hartree): -418.004805
Enthalpy at 298.15 K (Hartree): -418.003861
Free energy at 298.15 K (Hartree): -418.049351
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1693.660596198
Atomization energy at 298.15 K (kcal/mol): -1702.912588894
Atomization enthalpy at 298.15 K (kcal/mol): -1712.395504902
Atomization free energy at 298.15 K (kcal/mol): -1579.2562928631