Molecule SMILES: Cc1cc(c2n1CC2)O
Rotational constants A, B, C (GHz): 2.20495, 1.78535, 1.00717
Dipole moment mu (Debye): 1.6424
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1167.8333
Zero-point vibrational energy (Hartree): 0.147993
Internal energy at 0 K (Hartree): -401.949816
Internal energy at 298.15 K (Hartree): -401.941051
Enthalpy at 298.15 K (Hartree): -401.940106
Free energy at 298.15 K (Hartree): -401.983683
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1801.9015061351
Atomization energy at 298.15 K (kcal/mol): -1812.3997317051
Atomization enthalpy at 298.15 K (kcal/mol): -1822.475016209
Atomization free energy at 298.15 K (kcal/mol): -1680.275829228