Molecule SMILES: CCCc1c(nno1)N
Rotational constants A, B, C (GHz): 3.17551, 0.99404, 0.8008
Dipole moment mu (Debye): 4.0579
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1441.5965
Zero-point vibrational energy (Hartree): 0.146976
Internal energy at 0 K (Hartree): -435.253893
Internal energy at 298.15 K (Hartree): -435.244482
Enthalpy at 298.15 K (Hartree): -435.243538
Free energy at 298.15 K (Hartree): -435.289414
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1695.161597726
Atomization energy at 298.15 K (kcal/mol): -1705.253197464
Atomization enthalpy at 298.15 K (kcal/mol): -1715.329109477
Atomization free energy at 298.15 K (kcal/mol): -1573.9576068671