Molecule SMILES: O=C1CNC(CO1)C#N
Rotational constants A, B, C (GHz): 4.71342, 1.01972, 0.86665
Dipole moment mu (Debye): 0.5102
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1236.7127
Zero-point vibrational energy (Hartree): 0.114148
Internal energy at 0 K (Hartree): -453.974878
Internal energy at 298.15 K (Hartree): -453.966947
Enthalpy at 298.15 K (Hartree): -453.966003
Free energy at 298.15 K (Hartree): -454.007926
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1532.6907325
Atomization energy at 298.15 K (kcal/mol): -1541.045387326
Atomization enthalpy at 298.15 K (kcal/mol): -1549.342311324
Atomization free energy at 298.15 K (kcal/mol): -1430.043437789