Molecule SMILES: c1c[nH]nc1C2(CC2)O
Rotational constants A, B, C (GHz): 3.70308, 1.26704, 1.03089
Dipole moment mu (Debye): 2.6181
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1145.7939
Zero-point vibrational energy (Hartree): 0.137442
Internal energy at 0 K (Hartree): -418.011094
Internal energy at 298.15 K (Hartree): -418.003204
Enthalpy at 298.15 K (Hartree): -418.00226
Free energy at 298.15 K (Hartree): -418.043838
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1691.7498312931
Atomization energy at 298.15 K (kcal/mol): -1701.907946985
Atomization enthalpy at 298.15 K (kcal/mol): -1711.390862993
Atomization free energy at 298.15 K (kcal/mol): -1575.796835746