Molecule SMILES: C1COC(=O)N1CC#N
Rotational constants A, B, C (GHz): 2.8936, 1.27683, 1.02126
Dipole moment mu (Debye): 4.8361
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1140.7692
Zero-point vibrational energy (Hartree): 0.114335
Internal energy at 0 K (Hartree): -454.001399
Internal energy at 298.15 K (Hartree): -453.993337
Enthalpy at 298.15 K (Hartree): -453.992393
Free energy at 298.15 K (Hartree): -454.035108
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1549.332898689
Atomization energy at 298.15 K (kcal/mol): -1557.605349836
Atomization enthalpy at 298.15 K (kcal/mol): -1565.902273834
Atomization free energy at 298.15 K (kcal/mol): -1447.100387427