Molecule SMILES: CC(C)c1cn[nH]c1N
Rotational constants A, B, C (GHz): 2.50637, 1.26452, 1.01551
Dipole moment mu (Debye): 3.1735
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1265.6394
Zero-point vibrational energy (Hartree): 0.172034
Internal energy at 0 K (Hartree): -399.355265
Internal energy at 298.15 K (Hartree): -399.34562
Enthalpy at 298.15 K (Hartree): -399.344676
Free energy at 298.15 K (Hartree): -399.390394
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1895.106672923
Atomization energy at 298.15 K (kcal/mol): -1906.8291685521
Atomization enthalpy at 298.15 K (kcal/mol): -1918.091072575
Atomization free energy at 298.15 K (kcal/mol): -1760.5417604361