Molecule SMILES: c1cc(n2c1CC2)O
Rotational constants A, B, C (GHz): 3.83626, 2.18069, 1.41977
Dipole moment mu (Debye): 0.8806
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 839.2757
Zero-point vibrational energy (Hartree): 0.12059
Internal energy at 0 K (Hartree): -362.657494
Internal energy at 298.15 K (Hartree): -362.650607
Enthalpy at 298.15 K (Hartree): -362.649663
Free energy at 298.15 K (Hartree): -362.688691
Heat capacity at 298.15 K (cal/mol K): 25.93
Atomization energy at 0 K (kcal/mol): -1522.657491099
Atomization energy at 298.15 K (kcal/mol): -1531.6678928301
Atomization enthalpy at 298.15 K (kcal/mol): -1539.965444337
Atomization free energy at 298.15 K (kcal/mol): -1421.854445339