Molecule SMILES: c1nn(c(=O)o1)C2CC2
Rotational constants A, B, C (GHz): 3.33344, 1.37952, 1.05838
Dipole moment mu (Debye): 2.8128
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1095.9421
Zero-point vibrational energy (Hartree): 0.113736
Internal energy at 0 K (Hartree): -453.962881
Internal energy at 298.15 K (Hartree): -453.955481
Enthalpy at 298.15 K (Hartree): -453.954537
Free energy at 298.15 K (Hartree): -453.995708
Heat capacity at 298.15 K (cal/mol K): 27.273
Atomization energy at 0 K (kcal/mol): -1525.162507027
Atomization energy at 298.15 K (kcal/mol): -1533.8503691321
Atomization enthalpy at 298.15 K (kcal/mol): -1542.1472931301
Atomization free energy at 298.15 K (kcal/mol): -1422.376532827