Molecule SMILES: Cc1c(cc2n1CC2)O
Rotational constants A, B, C (GHz): 3.05973, 1.47401, 1.01904
Dipole moment mu (Debye): 1.8013
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1155.1966
Zero-point vibrational energy (Hartree): 0.147997
Internal energy at 0 K (Hartree): -401.951642
Internal energy at 298.15 K (Hartree): -401.942921
Enthalpy at 298.15 K (Hartree): -401.941977
Free energy at 298.15 K (Hartree): -401.985107
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1803.0473375691
Atomization energy at 298.15 K (kcal/mol): -1813.5731735351
Atomization enthalpy at 298.15 K (kcal/mol): -1823.649085548
Atomization free energy at 298.15 K (kcal/mol): -1681.1694020441