Molecule SMILES: C1C=C(CO1)NC(=O)N
Rotational constants A, B, C (GHz): 4.65326, 0.91847, 0.77517
Dipole moment mu (Debye): 4.0259
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1410.9471
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -455.184762
Internal energy at 298.15 K (Hartree): -455.175919
Enthalpy at 298.15 K (Hartree): -455.174975
Free energy at 298.15 K (Hartree): -455.219057
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1664.052211542
Atomization energy at 298.15 K (kcal/mol): -1673.6116836481
Atomization enthalpy at 298.15 K (kcal/mol): -1683.094599656
Atomization free energy at 298.15 K (kcal/mol): -1548.816458782