Molecule SMILES: c1c(nno1)CC2CC2
Rotational constants A, B, C (GHz): 4.88591, 0.91425, 0.828
Dipole moment mu (Debye): 3.5931
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1372.5992
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -417.973248
Internal energy at 298.15 K (Hartree): -417.96531
Enthalpy at 298.15 K (Hartree): -417.964366
Free energy at 298.15 K (Hartree): -418.007171
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1668.0011256791
Atomization energy at 298.15 K (kcal/mol): -1678.1291209391
Atomization enthalpy at 298.15 K (kcal/mol): -1687.612036947
Atomization free energy at 298.15 K (kcal/mol): -1552.7879632431