Molecule SMILES: Cc1c(nno1)N(C)C
Rotational constants A, B, C (GHz): 2.5729, 1.3549, 1.08782
Dipole moment mu (Debye): 3.5895
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1184.3535
Zero-point vibrational energy (Hartree): 0.145503
Internal energy at 0 K (Hartree): -435.240327
Internal energy at 298.15 K (Hartree): -435.230899
Enthalpy at 298.15 K (Hartree): -435.229955
Free energy at 298.15 K (Hartree): -435.2752
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1686.648810632
Atomization energy at 298.15 K (kcal/mol): -1696.7297427171
Atomization enthalpy at 298.15 K (kcal/mol): -1706.80565473
Atomization free energy at 298.15 K (kcal/mol): -1565.038193941