Molecule SMILES: C1CC1N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.94742, 1.42987, 0.94932
Dipole moment mu (Debye): 3.4971
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1240.7523
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -418.015273
Internal energy at 298.15 K (Hartree): -418.006332
Enthalpy at 298.15 K (Hartree): -418.005388
Free energy at 298.15 K (Hartree): -418.050021
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1694.372191404
Atomization energy at 298.15 K (kcal/mol): -1703.870795137
Atomization enthalpy at 298.15 K (kcal/mol): -1713.353711145
Atomization free energy at 298.15 K (kcal/mol): -1579.6767238931