Molecule SMILES: NC(=O)CC1OC1C#N
Rotational constants A, B, C (GHz): 3.54769, 0.89427, 0.77865
Dipole moment mu (Debye): 2.0143
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1401.6108
Zero-point vibrational energy (Hartree): 0.111173
Internal energy at 0 K (Hartree): -453.964927
Internal energy at 298.15 K (Hartree): -453.955761
Enthalpy at 298.15 K (Hartree): -453.954816
Free energy at 298.15 K (Hartree): -454.000423
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1526.446390441
Atomization energy at 298.15 K (kcal/mol): -1534.026071652
Atomization enthalpy at 298.15 K (kcal/mol): -1542.322368141
Atomization free energy at 298.15 K (kcal/mol): -1425.335237762