Molecule SMILES: Cn1c(cnn1)O
Rotational constants A, B, C (GHz): 4.11214, 3.44393, 1.8967
Dipole moment mu (Debye): 4.5328
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 626.6552
Zero-point vibrational energy (Hartree): 0.091046
Internal energy at 0 K (Hartree): -356.687774
Internal energy at 298.15 K (Hartree): -356.68132
Enthalpy at 298.15 K (Hartree): -356.680376
Free energy at 298.15 K (Hartree): -356.718237
Heat capacity at 298.15 K (cal/mol K): 22.537
Atomization energy at 0 K (kcal/mol): -1148.298171879
Atomization energy at 298.15 K (kcal/mol): -1154.912744248
Atomization enthalpy at 298.15 K (kcal/mol): -1161.431935249
Atomization free energy at 298.15 K (kcal/mol): -1068.916400852