Molecule SMILES: CCCc1c(onn1)N
Rotational constants A, B, C (GHz): 3.16853, 0.98874, 0.80038
Dipole moment mu (Debye): 4.8708
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1441.9579
Zero-point vibrational energy (Hartree): 0.146522
Internal energy at 0 K (Hartree): -435.259217
Internal energy at 298.15 K (Hartree): -435.249838
Enthalpy at 298.15 K (Hartree): -435.248894
Free energy at 298.15 K (Hartree): -435.294747
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1698.502455642
Atomization energy at 298.15 K (kcal/mol): -1708.6141356681
Atomization enthalpy at 298.15 K (kcal/mol): -1718.6900476811
Atomization free energy at 298.15 K (kcal/mol): -1577.304112364