Molecule SMILES: NC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.71528, 2.80429, 2.40124
Dipole moment mu (Debye): 3.5751
Isotropic polarizability alpha (Bohr^3): 47.16
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 541.7218
Zero-point vibrational energy (Hartree): 0.097486
Internal energy at 0 K (Hartree): -302.557878
Internal energy at 298.15 K (Hartree): -302.551643
Enthalpy at 298.15 K (Hartree): -302.550699
Free energy at 298.15 K (Hartree): -302.587728
Heat capacity at 298.15 K (cal/mol K): 21.626
Atomization energy at 0 K (kcal/mol): -1119.239485107
Atomization energy at 298.15 K (kcal/mol): -1125.991481947
Atomization enthalpy at 298.15 K (kcal/mol): -1132.511300457
Atomization free energy at 298.15 K (kcal/mol): -1042.222795501