Molecule SMILES: c1c(c2n(n1)CC=C2)O
Rotational constants A, B, C (GHz): 3.37681, 1.63914, 1.11117
Dipole moment mu (Debye): 3.6544
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1018.7414
Zero-point vibrational energy (Hartree): 0.115286
Internal energy at 0 K (Hartree): -416.825289
Internal energy at 298.15 K (Hartree): -416.818253
Enthalpy at 298.15 K (Hartree): -416.817308
Free energy at 298.15 K (Hartree): -416.856691
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1575.4981414621
Atomization energy at 298.15 K (kcal/mol): -1584.4150443521
Atomization enthalpy at 298.15 K (kcal/mol): -1592.711340841
Atomization free energy at 298.15 K (kcal/mol): -1472.073990609