Molecule SMILES: CC(C)c1c(cco1)N
Rotational constants A, B, C (GHz): 2.461, 1.31168, 1.05093
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1247.1521
Zero-point vibrational energy (Hartree): 0.170837
Internal energy at 0 K (Hartree): -403.181632
Internal energy at 298.15 K (Hartree): -403.172109
Enthalpy at 298.15 K (Hartree): -403.171165
Free energy at 298.15 K (Hartree): -403.216201
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -1947.025512565
Atomization energy at 298.15 K (kcal/mol): -1958.825191801
Atomization enthalpy at 298.15 K (kcal/mol): -1970.087095824
Atomization free energy at 298.15 K (kcal/mol): -1812.4693852041