Molecule SMILES: Cc1c(nno1)N2CC2
Rotational constants A, B, C (GHz): 3.06749, 1.38286, 1.03614
Dipole moment mu (Debye): 3.0312
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1139.7132
Zero-point vibrational energy (Hartree): 0.123628
Internal energy at 0 K (Hartree): -434.019756
Internal energy at 298.15 K (Hartree): -434.011668
Enthalpy at 298.15 K (Hartree): -434.010724
Free energy at 298.15 K (Hartree): -434.05323
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1548.581142907
Atomization energy at 298.15 K (kcal/mol): -1557.725831564
Atomization enthalpy at 298.15 K (kcal/mol): -1566.615751567
Atomization free energy at 298.15 K (kcal/mol): -1439.463602897