Molecule SMILES: c1c(n2c(n1)CC=C2)O
Rotational constants A, B, C (GHz): 3.28946, 1.72542, 1.13972
Dipole moment mu (Debye): 2.4728
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 999.2347
Zero-point vibrational energy (Hartree): 0.114968
Internal energy at 0 K (Hartree): -416.844523
Internal energy at 298.15 K (Hartree): -416.837487
Enthalpy at 298.15 K (Hartree): -416.836543
Free energy at 298.15 K (Hartree): -416.875823
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1587.567649568
Atomization energy at 298.15 K (kcal/mol): -1596.484552458
Atomization enthalpy at 298.15 K (kcal/mol): -1604.781476456
Atomization free energy at 298.15 K (kcal/mol): -1484.079492797