Molecule SMILES: Cn1cc2c(c1)OCO2
Rotational constants A, B, C (GHz): 4.94139, 1.24193, 1.01081
Dipole moment mu (Debye): 1.8304
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1138.6449
Zero-point vibrational energy (Hartree): 0.125982
Internal energy at 0 K (Hartree): -437.885538
Internal energy at 298.15 K (Hartree): -437.877943
Enthalpy at 298.15 K (Hartree): -437.876999
Free energy at 298.15 K (Hartree): -437.917688
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1625.233249784
Atomization energy at 298.15 K (kcal/mol): -1634.687927887
Atomization enthalpy at 298.15 K (kcal/mol): -1643.57784789
Atomization free energy at 298.15 K (kcal/mol): -1515.645078024