Molecule SMILES: CC(C)c1c(nno1)N
Rotational constants A, B, C (GHz): 2.57131, 1.29731, 1.05998
Dipole moment mu (Debye): 3.9024
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1207.6846
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -435.254318
Internal energy at 298.15 K (Hartree): -435.244868
Enthalpy at 298.15 K (Hartree): -435.243924
Free energy at 298.15 K (Hartree): -435.289358
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1695.428289051
Atomization energy at 298.15 K (kcal/mol): -1705.495415938
Atomization enthalpy at 298.15 K (kcal/mol): -1715.571327951
Atomization free energy at 298.15 K (kcal/mol): -1573.9224663631