Molecule SMILES: c1nc2c(o1)CC=C2
Rotational constants A, B, C (GHz): 5.21282, 2.18667, 1.55532
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 752.8581
Zero-point vibrational energy (Hartree): 0.098406
Internal energy at 0 K (Hartree): -361.489494
Internal energy at 298.15 K (Hartree): -361.483973
Enthalpy at 298.15 K (Hartree): -361.483029
Free energy at 298.15 K (Hartree): -361.51898
Heat capacity at 298.15 K (cal/mol K): 21.73
Atomization energy at 0 K (kcal/mol): -1417.578599013
Atomization energy at 298.15 K (kcal/mol): -1425.6690725501
Atomization enthalpy at 298.15 K (kcal/mol): -1432.780632047
Atomization free energy at 298.15 K (kcal/mol): -1329.0728471261