Molecule SMILES: O=C1NC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.86786, 1.32817, 1.08892
Dipole moment mu (Debye): 4.435
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1093.4296
Zero-point vibrational energy (Hartree): 0.114763
Internal energy at 0 K (Hartree): -454.00194
Internal energy at 298.15 K (Hartree): -453.994124
Enthalpy at 298.15 K (Hartree): -453.99318
Free energy at 298.15 K (Hartree): -454.035048
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1549.672381058
Atomization energy at 298.15 K (kcal/mol): -1558.0991994191
Atomization enthalpy at 298.15 K (kcal/mol): -1566.396123417
Atomization free energy at 298.15 K (kcal/mol): -1447.062736887