Molecule SMILES: CN(C=O)c1ncco1
Rotational constants A, B, C (GHz): 4.24728, 1.15896, 0.91574
Dipole moment mu (Debye): 2.6984
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1195.5711
Zero-point vibrational energy (Hartree): 0.113498
Internal energy at 0 K (Hartree): -453.99918
Internal energy at 298.15 K (Hartree): -453.991112
Enthalpy at 298.15 K (Hartree): -453.990168
Free energy at 298.15 K (Hartree): -454.032572
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1547.940456218
Atomization energy at 298.15 K (kcal/mol): -1556.209142311
Atomization enthalpy at 298.15 K (kcal/mol): -1564.506066309
Atomization free energy at 298.15 K (kcal/mol): -1445.509024603