Molecule SMILES: C1C(=C(CO1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.64396, 1.45009, 0.94848
Dipole moment mu (Debye): 0.7122
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1182.3004
Zero-point vibrational energy (Hartree): 0.13665
Internal energy at 0 K (Hartree): -455.192835
Internal energy at 298.15 K (Hartree): -455.183841
Enthalpy at 298.15 K (Hartree): -455.182897
Free energy at 298.15 K (Hartree): -455.226744
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1669.118091699
Atomization energy at 298.15 K (kcal/mol): -1678.582809946
Atomization enthalpy at 298.15 K (kcal/mol): -1688.065725954
Atomization free energy at 298.15 K (kcal/mol): -1553.640120465