Molecule SMILES: CC(C)c1c(nco1)N
Rotational constants A, B, C (GHz): 2.56996, 1.28822, 1.05673
Dipole moment mu (Debye): 1.795
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1227.0547
Zero-point vibrational energy (Hartree): 0.159615
Internal energy at 0 K (Hartree): -419.248749
Internal energy at 298.15 K (Hartree): -419.239408
Enthalpy at 298.15 K (Hartree): -419.238464
Free energy at 298.15 K (Hartree): -419.283293
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1840.537862774
Atomization energy at 298.15 K (kcal/mol): -1851.5625683951
Atomization enthalpy at 298.15 K (kcal/mol): -1862.2314764131
Atomization free energy at 298.15 K (kcal/mol): -1712.3434216551