Molecule SMILES: c1c2c(cnn1)OCO2
Rotational constants A, B, C (GHz): 4.06484, 1.6189, 1.16658
Dipole moment mu (Debye): 4.7054
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 948.8307
Zero-point vibrational energy (Hartree): 0.091939
Internal energy at 0 K (Hartree): -452.753115
Internal energy at 298.15 K (Hartree): -452.746833
Enthalpy at 298.15 K (Hartree): -452.745889
Free energy at 298.15 K (Hartree): -452.784296
Heat capacity at 298.15 K (cal/mol K): 23.491
Atomization energy at 0 K (kcal/mol): -1393.875074047
Atomization energy at 298.15 K (kcal/mol): -1401.487385726
Atomization enthalpy at 298.15 K (kcal/mol): -1408.598317714
Atomization free energy at 298.15 K (kcal/mol): -1303.427181805