Molecule SMILES: CC(C)c1nc(on1)N
Rotational constants A, B, C (GHz): 3.97554, 1.05251, 0.88417
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1331.25
Zero-point vibrational energy (Hartree): 0.147725
Internal energy at 0 K (Hartree): -435.291738
Internal energy at 298.15 K (Hartree): -435.2827
Enthalpy at 298.15 K (Hartree): -435.281756
Free energy at 298.15 K (Hartree): -435.32573
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1718.9096758311
Atomization energy at 298.15 K (kcal/mol): -1729.235336426
Atomization enthalpy at 298.15 K (kcal/mol): -1739.311248439
Atomization free energy at 298.15 K (kcal/mol): -1596.7462237111