Molecule SMILES: CC12NC1C=CCC2O
Rotational constants A, B, C (GHz): 2.28784, 1.82336, 1.21566
Dipole moment mu (Debye): 1.6149
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1075.6586
Zero-point vibrational energy (Hartree): 0.172198
Internal energy at 0 K (Hartree): -403.141068
Internal energy at 298.15 K (Hartree): -403.132684
Enthalpy at 298.15 K (Hartree): -403.131739
Free energy at 298.15 K (Hartree): -403.173537
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1921.5712374891
Atomization energy at 298.15 K (kcal/mol): -1934.085649476
Atomization enthalpy at 298.15 K (kcal/mol): -1945.34692599
Atomization free energy at 298.15 K (kcal/mol): -1785.697341228