Molecule SMILES: C1COc2c1c(no2)O
Rotational constants A, B, C (GHz): 3.39884, 1.54243, 1.07523
Dipole moment mu (Debye): 3.3659
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1032.7897
Zero-point vibrational energy (Hartree): 0.102935
Internal energy at 0 K (Hartree): -473.807781
Internal energy at 298.15 K (Hartree): -473.800719
Enthalpy at 298.15 K (Hartree): -473.799775
Free energy at 298.15 K (Hartree): -473.840305
Heat capacity at 298.15 K (cal/mol K): 26.157
Atomization energy at 0 K (kcal/mol): -1440.106799622
Atomization energy at 298.15 K (kcal/mol): -1448.118207025
Atomization enthalpy at 298.15 K (kcal/mol): -1455.822135018
Atomization free energy at 298.15 K (kcal/mol): -1343.868254328