Molecule SMILES: NC(C#N)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.51405, 1.32935, 0.99863
Dipole moment mu (Debye): 1.2581
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1205.1398
Zero-point vibrational energy (Hartree): 0.159838
Internal energy at 0 K (Hartree): -419.19591
Internal energy at 298.15 K (Hartree): -419.186578
Enthalpy at 298.15 K (Hartree): -419.185634
Free energy at 298.15 K (Hartree): -419.229963
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1807.380914723
Atomization energy at 298.15 K (kcal/mol): -1818.411267925
Atomization enthalpy at 298.15 K (kcal/mol): -1829.080175943
Atomization free energy at 298.15 K (kcal/mol): -1678.878366685