Molecule SMILES: CC1NC(C#N)C1O
Rotational constants A, B, C (GHz): 3.97218, 1.49187, 1.27704
Dipole moment mu (Debye): 4.6927
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 971.4052
Zero-point vibrational energy (Hartree): 0.130465
Internal energy at 0 K (Hartree): -379.908175
Internal energy at 298.15 K (Hartree): -379.900018
Enthalpy at 298.15 K (Hartree): -379.899074
Free energy at 298.15 K (Hartree): -379.94095
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1531.0152834701
Atomization energy at 298.15 K (kcal/mol): -1540.116674006
Atomization enthalpy at 298.15 K (kcal/mol): -1549.007221518
Atomization free energy at 298.15 K (kcal/mol): -1424.208859107