Molecule SMILES: CC1=NCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.25125, 1.07188, 0.8599
Dipole moment mu (Debye): 2.8375
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1320.3727
Zero-point vibrational energy (Hartree): 0.13621
Internal energy at 0 K (Hartree): -418.051429
Internal energy at 298.15 K (Hartree): -418.042689
Enthalpy at 298.15 K (Hartree): -418.041745
Free energy at 298.15 K (Hartree): -418.085927
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1717.060406808
Atomization energy at 298.15 K (kcal/mol): -1726.6851398501
Atomization enthalpy at 298.15 K (kcal/mol): -1736.168055858
Atomization free energy at 298.15 K (kcal/mol): -1602.2080620471