Molecule SMILES: CCc1c(nno1)O
Rotational constants A, B, C (GHz): 3.34288, 1.82303, 1.26687
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 931.97
Zero-point vibrational energy (Hartree): 0.106397
Internal energy at 0 K (Hartree): -415.842913
Internal energy at 298.15 K (Hartree): -415.835311
Enthalpy at 298.15 K (Hartree): -415.834367
Free energy at 298.15 K (Hartree): -415.875509
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1353.7295582631
Atomization energy at 298.15 K (kcal/mol): -1361.401483297
Atomization enthalpy at 298.15 K (kcal/mol): -1369.106038799
Atomization free energy at 298.15 K (kcal/mol): -1259.9257478891