Molecule SMILES: COc1c(nno1)CN
Rotational constants A, B, C (GHz): 2.51878, 1.32105, 0.91858
Dipole moment mu (Debye): 3.601
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1251.0951
Zero-point vibrational energy (Hartree): 0.123361
Internal energy at 0 K (Hartree): -471.16473
Internal energy at 298.15 K (Hartree): -471.155549
Enthalpy at 298.15 K (Hartree): -471.154605
Free energy at 298.15 K (Hartree): -471.199719
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1502.8777799101
Atomization energy at 298.15 K (kcal/mol): -1511.335973721
Atomization enthalpy at 298.15 K (kcal/mol): -1520.225893724
Atomization free energy at 298.15 K (kcal/mol): -1394.454892363