Molecule SMILES: c1nc(c2n1CC=C2)O
Rotational constants A, B, C (GHz): 3.51303, 1.61139, 1.11237
Dipole moment mu (Debye): 2.6882
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1018.2195
Zero-point vibrational energy (Hartree): 0.116005
Internal energy at 0 K (Hartree): -416.853911
Internal energy at 298.15 K (Hartree): -416.847175
Enthalpy at 298.15 K (Hartree): -416.846231
Free energy at 298.15 K (Hartree): -416.8849
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1593.4587040601
Atomization energy at 298.15 K (kcal/mol): -1602.56385965
Atomization enthalpy at 298.15 K (kcal/mol): -1610.860783648
Atomization free energy at 298.15 K (kcal/mol): -1489.7753919901