Molecule SMILES: C1C=Cc2c(n[nH]n2)O1
Rotational constants A, B, C (GHz): 3.78167, 1.69363, 1.18601
Dipole moment mu (Debye): 1.7226
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 954.8324
Zero-point vibrational energy (Hartree): 0.10486
Internal energy at 0 K (Hartree): -432.872345
Internal energy at 298.15 K (Hartree): -432.865848
Enthalpy at 298.15 K (Hartree): -432.864904
Free energy at 298.15 K (Hartree): -432.903347
Heat capacity at 298.15 K (cal/mol K): 24.974
Atomization energy at 0 K (kcal/mol): -1456.422033622
Atomization energy at 298.15 K (kcal/mol): -1464.7879836101
Atomization enthalpy at 298.15 K (kcal/mol): -1472.4919116031
Atomization free energy at 298.15 K (kcal/mol): -1359.124253136