Molecule SMILES: CC12NC1C(O)CC=C2
Rotational constants A, B, C (GHz): 2.66605, 1.51744, 1.11067
Dipole moment mu (Debye): 1.8618
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1140.8949
Zero-point vibrational energy (Hartree): 0.172121
Internal energy at 0 K (Hartree): -403.140531
Internal energy at 298.15 K (Hartree): -403.132135
Enthalpy at 298.15 K (Hartree): -403.131191
Free energy at 298.15 K (Hartree): -403.173036
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1921.234265156
Atomization energy at 298.15 K (kcal/mol): -1933.7411470351
Atomization enthalpy at 298.15 K (kcal/mol): -1945.003051058
Atomization free energy at 298.15 K (kcal/mol): -1785.382959219