Molecule SMILES: C1C(=C(C(=O)N1)CO)N
Rotational constants A, B, C (GHz): 2.2372, 1.58832, 0.96582
Dipole moment mu (Debye): 5.2037
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1174.2802
Zero-point vibrational energy (Hartree): 0.137557
Internal energy at 0 K (Hartree): -455.195674
Internal energy at 298.15 K (Hartree): -455.186923
Enthalpy at 298.15 K (Hartree): -455.185979
Free energy at 298.15 K (Hartree): -455.228928
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1670.89958975
Atomization energy at 298.15 K (kcal/mol): -1680.516792684
Atomization enthalpy at 298.15 K (kcal/mol): -1689.999708692
Atomization free energy at 298.15 K (kcal/mol): -1555.010600121