Molecule SMILES: c1c(nno1)C2CC2
Rotational constants A, B, C (GHz): 6.076, 1.41066, 1.23717
Dipole moment mu (Debye): 3.8487
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 945.2922
Zero-point vibrational energy (Hartree): 0.107721
Internal energy at 0 K (Hartree): -378.684759
Internal energy at 298.15 K (Hartree): -378.678112
Enthalpy at 298.15 K (Hartree): -378.677168
Free energy at 298.15 K (Hartree): -378.716803
Heat capacity at 298.15 K (cal/mol K): 24.304
Atomization energy at 0 K (kcal/mol): -1391.16235264
Atomization energy at 298.15 K (kcal/mol): -1399.4341762781
Atomization enthalpy at 298.15 K (kcal/mol): -1407.13873178
Atomization free energy at 298.15 K (kcal/mol): -1297.2681809701