Molecule SMILES: c1c(cn2c1CC2)O
Rotational constants A, B, C (GHz): 6.32551, 1.57399, 1.28773
Dipole moment mu (Debye): 2.0333
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 908.1939
Zero-point vibrational energy (Hartree): 0.120514
Internal energy at 0 K (Hartree): -362.655964
Internal energy at 298.15 K (Hartree): -362.649093
Enthalpy at 298.15 K (Hartree): -362.648149
Free energy at 298.15 K (Hartree): -362.686964
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1521.697402329
Atomization energy at 298.15 K (kcal/mol): -1530.717844204
Atomization enthalpy at 298.15 K (kcal/mol): -1539.015395711
Atomization free energy at 298.15 K (kcal/mol): -1420.770737296